4-{2-[4-({1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}amino)piperidin-1-yl]ethyl}phenol

• ChemBase编号: 166385
• 分子式: C27H29FN4O
• 平均质量: 444.5437632
• 单一同位素质量: 444.23253979
• SMILES: c1ccc2c(c1)n(c(n2)NC1CCN(CC1)CCc1ccc(cc1)O)Cc1ccc(cc1)F
• Canonical SMILES: Oc1ccc(cc1)CCN1CCC(CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2
• InChI: InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)
• InChIKey: LAGYWHSFHIMTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-({1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}amino)piperidin-1-yl]ethyl}phenol
• IUPAC传统名: 4-{2-[4-({1-[(4-fluorophenyl)methyl]-1,3-benzodiazol-2-yl}amino)piperidin-1-yl]ethyl}phenol
• 别名: 4-[2-[4-[[1-[(4-Fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]-1-piperidinyl]ethyl]phenol; Desmethylastemizole; O-Demethylastemizole; R 44271; O-Desmethyl Astemizole

登记号

• CAS号: 73736-50-2
• PubChem SID: 162260518
• PubChem CID: 155805

理论计算性质

• Acid pKa: 10.270207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2972403
• LogD (pH = 7.4): 3.8180094
• Log P: 5.024252
• 摩尔折射率: 131.1609 cm^3
• 极化性: 50.605396 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 92-94°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D290750

A metabolite of Astemizole.

参考文献

• Nagata, K., et al.: J. Biol. Chem., 268, 24720 (1993)
• Benton, R., et al.: Clin. Pharmacol. Ther., 59, 383 (1993)
• Hashizume, T., et al.: Drug Metab. Dispos., 26, 566 (1993)
• Scarborough, P., et al.: Drug Metab. Rev., 31, 205 (1993)