N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 682605
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C1CN(c2ncccc2)CCC1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H26N4O/c1-15-16(2)25-20-9-8-17(12-19(15)20)13-24-22(27)18-6-5-11-26(14-18)21-7-3-4-10-23-21/h3-4,7-10,12,18,25H,5-6,11,13-14H2,1-2H3,(H,24,27)
• InChIKey: HIHDOEWYXMXTKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-pyridin-2-ylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.658012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7603223
• LogD (pH = 7.4): 3.5963604
• Log P: 3.6400442
• 摩尔折射率: 109.48 cm^3
• 极化性: 42.28425 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: 2.73
• LOG S: -4.17
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4