1-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1H-indole-6-carboxamide

• ChemBase编号: 385912
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c12n(ccc2ccc(c1)C(=O)NCC(N1CCCCC1)c1cnccc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C22H26N4O/c1-25-13-9-17-7-8-18(14-20(17)25)22(27)24-16-21(19-6-5-10-23-15-19)26-11-3-2-4-12-26/h5-10,13-15,21H,2-4,11-12,16H2,1H3,(H,24,27)
• InChIKey: HPBMKSSPQOHFNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]indole-6-carboxamide
• 别名: 1-methyl-N-[2-(1-piperidinyl)-2-(3-pyridinyl)ethyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.96219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6824949
• LogD (pH = 7.4): 2.36953
• Log P: 2.8055787
• 摩尔折射率: 108.3033 cm^3
• 极化性: 42.54072 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.17
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5