N-ethyl-1-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-1H-indole-3-carboxamide

• ChemBase编号: 397674
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(C(=O)c1cn(c2c1cccc2)C)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C24H36N4O/c1-4-27(24(29)22-18-26(3)23-8-6-5-7-21(22)23)17-19-9-15-28(16-10-19)20-11-13-25(2)14-12-20/h5-8,18-20H,4,9-17H2,1-3H3
• InChIKey: IMHCMNRJQUUQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-1H-indole-3-carboxamide
• IUPAC传统名: N-ethyl-1-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}indole-3-carboxamide
• 别名: N-ethyl-1-methyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-1H-indole-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 121.3818 cm^3
• 极化性: 47.55286 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.620069
• LogD (pH = 7.4): -0.29362896
• Log P: 2.4646974

Provided by Chembridge

• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.01