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

• ChemBase编号: 584639
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C21H24N4O/c1-24-15-19(18-9-2-3-10-20(18)24)21(26)23-17-8-6-12-25(14-17)13-16-7-4-5-11-22-16/h2-5,7,9-11,15,17H,6,8,12-14H2,1H3,(H,23,26)
• InChIKey: ONNZNRGLWLILOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.250039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1385254
• LogD (pH = 7.4): 2.3481317
• Log P: 2.4424818
• 摩尔折射率: 103.1801 cm^3
• 极化性: 40.701317 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4