3,5-dimethyl-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 792887
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCC1CN(c2ncccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)NCC1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C22H26N4O/c1-15-8-9-19-18(12-15)16(2)21(25-19)22(27)24-13-17-6-5-11-26(14-17)20-7-3-4-10-23-20/h3-4,7-10,12,17,25H,5-6,11,13-14H2,1-2H3,(H,24,27)
• InChIKey: DBZYNDPIZLCPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• 别名: 3,5-dimethyl-N-{[1-(2-pyridinyl)-3-piperidinyl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.787381
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0072641
• LogD (pH = 7.4): 3.8459215
• Log P: 3.890037
• 摩尔折射率: 109.9049 cm^3
• 极化性: 42.075493 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: 2
• 质子供体: 2
• Log P: 4.19
• LOG S: -5.42
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4