2-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol

• ChemBase编号: 759024
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(nc2c(n1CCO)cccc2)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCCn1c(nc2c1cccc2)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C21H25N3O2/c25-12-11-24-20-4-2-1-3-19(20)22-21(24)23-10-9-18(14-23)13-16-5-7-17(15-26)8-6-16/h1-8,18,25-26H,9-15H2
• InChIKey: DISCSRXPZCNSBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-1,3-benzodiazol-1-yl]ethanol
• 别名: 2-(2-{3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-1H-benzimidazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 14.905349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6271863
• LogD (pH = 7.4): 3.1525278
• Log P: 3.167165
• 摩尔折射率: 103.5839 cm^3
• 极化性: 40.463898 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.21
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 6