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

• ChemBase编号: 564678
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1(c(c(c2c1cccc2)C)C(=O)NCC(N1CCCCC1)c1cnccc1)C
• Canonical SMILES: O=C(c1c(C)c2c(n1C)cccc2)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C23H28N4O/c1-17-19-10-4-5-11-20(19)26(2)22(17)23(28)25-16-21(18-9-8-12-24-15-18)27-13-6-3-7-14-27/h4-5,8-12,15,21H,3,6-7,13-14,16H2,1-2H3,(H,25,28)
• InChIKey: POPGVESBUGLPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]indole-2-carboxamide
• 别名: 1,3-dimethyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.51384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0972787
• LogD (pH = 7.4): 2.7904363
• Log P: 3.2390013
• 摩尔折射率: 113.222 cm^3
• 极化性: 44.311993 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: 1.99
• LOG S: -2.34
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5