中文名 |
特非那定 |
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英文名 |
1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol |
中文别名 |
Α-[4-(1,1-二甲基乙基)苯基]-4-(羟基二苯甲基)-1-哌啶丁醇 | 叔哌丁醇 | Α-[4-叔丁基苯基]-4-(羟基二苯基甲基)-1-哌啶丁醇 | alpha-[4-叔丁基苯基]-4-(羟基二苯基甲基)-1-哌啶丁醇 |
英文别名 |
更多 |
描述 |
Terfenadine是一种有效的hERG开放通道抑制剂, IC50为204 nM。 |
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相关类别 |
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溶解度 |
体外:
在DMSO中10mM
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储备液 |
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存储 |
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运输 |
室温;可能会有所不同 |
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SMILES |
OC(C1=CC=C(C(C)(C)C)C=C1)CCCN2CCC(C(C3=CC=CC=C3)(O)C4=CC=CC=C4)CC2 |
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参考文献 |
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相关活性 小分子 |
尼日利亚菌素钠 | 4-氟-A-(4-氟苯基)-A-苯基-苯甲酰胺 | N-[4-[[1-[2-(6-甲基-2-吡啶基)乙基]-4-哌啶基]羰基]苯基]甲磺酰胺二盐酸盐 | 4-氨基吡啶 | (20s)人参皂苷 Rg3 | 1-[(2-氯苯基)二苯甲基]-1H-吡唑 | 多非利特 | 5-(4-苯氧基丁氧基)补骨脂素(PAP-1) | 米诺地尔 | 氟芬那酸 | 马来酸氟吡汀 | 1-(2-羟基-5-(三氟甲基)苯基)-5-(三氟甲基)-1H-苯并[d]咪唑-2(3h)-酮 | Endoxifen Z-异构体盐酸盐 | 3-肟-6,7-二氯-1H-吲哚-2,3-二酮 | 奎宁 |
密度 | 1.1±0.1 g/cm3 |
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沸点 | 626.8±55.0 °C at 760 mmHg |
熔点 | 145-152 °C |
分子式 | C32H41NO2 |
分子量 | 471.673 |
闪点 | 306.9±30.2 °C |
精确质量 | 471.313721 |
PSA | 43.70000 |
LogP | 6.51 |
外观性状 | 固体结晶粉末 |
蒸汽压 | 0.0±1.9 mmHg at 25°C |
折射率 | 1.580 |
储存条件 |
密封、在2 ?C -8 ?C下保存 |
稳定性 |
如果遵照规格使用和储存则不会分解,未有已知危险反应 |
水溶解性 | 0.001 g/100 mL (30 ?C) |
计算化学 |
1.疏水参数计算参考值(XlogP):6.6 2.氢键供体数量:2 3.氢键受体数量:3 4.可旋转化学键数量:9 5.互变异构体数量:无 6.拓扑分子极性表面积43.7 7.重原子数量:35 8.表面电荷:0 9.复杂度:582 10.同位素原子数量:0 11.确定原子立构中心数量:0 12.不确定原子立构中心数量:1 13.确定化学键立构中心数量:0 14.不确定化学键立构中心数量:0 15.共价键单元数量:1 |
更多 |
1. 性状:粉末 2. 密度(g/mL,25?C):未确定 3. 相对蒸汽密度(g/mL,空气=1): 未确定 4. 熔点(?C):145-152 5. 沸点(?C):未确定 6. 沸点(?C,46mm hg):未确定 7. 折射率:未确定 8. 闪点(°C):未确定 9. 比旋光度(?C):未确定 10. 自燃点或引燃温度(?C): 未确定 11. 蒸气压(kPa,20?C):未确定 12. 饱和蒸气压(kPa,60?C):未确定 13. 燃烧热(KJ/mol):未确定 14. 临界温度(?C):未确定 15. 临界压力(KPa):未确定 16. 油水(辛醇/水)分配系数的对数值:未确定 17. 爆炸上限(%,V/V):未确定 18. 爆炸下限(%,V/V):未确定 19. 溶解性:能溶于水的 |
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特非那定毒性英文版
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危害声明 |
H413 |
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安全声明 (欧洲) |
S24/25 |
危险品运输编码 | NONH for all modes of transport |
WGK德国 | 2 |
RTECS号 | TM4969000 |
海关编码 | 2933399090 |
特非那定上游产品? 6 | |
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特非那定下游产品? 2 | |
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α,α-二苯基-4-哌啶基甲醇(107g,0.4mo1)(其制备参见McCarty F J,et a1.J Org Chem,1961,26:4084)、1-[4-(1,1-二甲基乙基)苯基]-4-氯-1-丁酮(105g,0.44mo1)(其制备参见Van de Westerign C,et a1.Ind chim beige,1960,25:1073;CA 55:6428b.1961)、碳酸氢钾(70g,0.7mo1)和0.1g碘化钾在600ml甲苯中,搅拌回流60h。反应液乘热过滤,滤液冷却后和过量的氯化氢乙醚溶液作用。过滤收集产生的沉淀,用甲醇-异丙醇(5:12)重结晶,得78.4g化合物(I),收率24%。
化合物(I)(60g,0.12mo1)溶于1.2 L甲醇,加入氢氧化钾的甲醇溶液至反应液呈碱性。然后冷至01;,在搅拌下分批加入硼氢化钾(5g,0.132mo1)。移去冷却,搅拌1h。在蒸汽浴上减压浓缩,得到固体剩余物。该固体用水洗后,以丙酮重结晶2次,得34.4g特非那定,收率61.5%。
海关编码 | 2933399090 |
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中文概述 | 2933399090. 其他结构含非稠合吡啶环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0% |
申报要素 | 品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期 |
Summary | 2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0% |
Characterization of a highly sensitive and selective novel trapping reagent, stable isotope labeled glutathione ethyl ester, for the detection of reactive metabolites. J. Pharmacol. Toxicol. Methods 76 , 83-95, (2015)
Glutathione (GSH) trapping assays are widely used to predict the post-marketing risk for idiosyncratic drug reactions (IDRs) in the pharmaceutical industry. Although several GSH derivatives have been …
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Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species. Chem. Res. Toxicol. 23 , 171-83, (2010)
Drug-induced liver injury is one of the main causes of drug attrition. The ability to predict the liver effects of drug candidates from their chemical structures is critical to help guide experimental…
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Translating clinical findings into knowledge in drug safety evaluation–drug induced liver injury prediction system (DILIps). J. Sci. Ind. Res. 65(10) , 808, (2006)
Drug-induced liver injury (DILI) is a significant concern in drug development due to the poor concordance between preclinical and clinical findings of liver toxicity. We hypothesized that the DILI typ…
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4-{4-[Hydroxy(diphenyl)methyl]-1-piperidinyl}-1-[4-(2-methyl-2-propanyl)phenyl]-1-butanol |
Triludan |
a-(p-tert-Butylphenyl)-4-(a-hydroxy-a-phenylbenzyl)-1-piperidinebutanol |
a-[4-(1,1-Dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinebutanol |
1-Piperidinebutanol, α-(4-(1,1-dimethylethyl)phenyl)-4-(hydroxydiphenylmethyl)- |
MFCD00079622 |
Teldanex |
Allerplus |
Cyater |
[14C]-Terfenadine |
1-(p-tert-Butylphenyl)-4′-[4'-(a-hydroxydiphenylmethyl)-1-piperidyl]butanol |
Terfex |
[3H]-Terfenadine |
1-piperidinebutanol, a-[4-(1,1-dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)- |
Aldaban |
Terfenadine |
Ternadin |
1-(4-tert-Butylphenyl)-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}butan-1-ol |
Teldane |
Treludan |
1-Piperidinebutanol, α-[4-(1,1-dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)- |
1-[4-(tert-butyl)phenyl]-4-{4-[hydroxy(diphenyl)methyl]piperidino}butan-1-ol |
Terfenadina |
Seldane |
Terdin |
1-[4-(1,1-dimethylethyl)phenyl]-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}butan-1-ol |