7-chloro-3-methyl-2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole

• ChemBase编号: 331808
• 分子式: C21H25ClN4
• 平均质量: 368.903
• 单一同位素质量: 368.1767745
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: Clc1cccc2c1[nH]c(c2C)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H25ClN4/c1-16-18-6-2-7-19(22)21(18)24-20(16)15-26-10-4-9-25(11-12-26)14-17-5-3-8-23-13-17/h2-3,5-8,13,24H,4,9-12,14-15H2,1H3
• InChIKey: SHSOUXPPSJUPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-methyl-2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole
• IUPAC传统名: 7-chloro-3-methyl-2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole
• 别名: 7-chloro-3-methyl-2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 15.675672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48231962
• LogD (pH = 7.4): 2.2476017
• Log P: 3.4647517
• 摩尔折射率: 108.7819 cm^3
• 极化性: 43.119938 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -2.27
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4