5-chloro-3-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-indole-2-carboxamide

• ChemBase编号: 370764
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C21H23ClN4O/c1-14-18-11-15(22)7-8-19(18)25-20(14)21(27)24-17-6-4-10-26(13-17)12-16-5-2-3-9-23-16/h2-3,5,7-9,11,17,25H,4,6,10,12-13H2,1H3,(H,24,27)
• InChIKey: AOWLFVMPMFSTPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-3-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-indole-2-carboxamide
• 别名: 5-chloro-3-methyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.436438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.084065
• LogD (pH = 7.4): 3.1860313
• Log P: 3.256273
• 摩尔折射率: 108.0069 cm^3
• 极化性: 42.540405 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.64
• LOG S: -5.04
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4