N-cyclopropyl-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 768917
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1([nH]c2c(c1)cccc2)CN1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C23H32N4O/c28-23(25-19-5-6-19)17-7-13-27(14-8-17)21-9-11-26(12-10-21)16-20-15-18-3-1-2-4-22(18)24-20/h1-4,15,17,19,21,24H,5-14,16H2,(H,25,28)
• InChIKey: OMWABKJHELMLCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-(1H-indol-2-ylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.443481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.816447
• LogD (pH = 7.4): -0.6750816
• Log P: 1.9156204
• 摩尔折射率: 113.3278 cm^3
• 极化性: 45.265144 Å^3
• 极化表面积: 51.37 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: 2
• Log P: 0.91
• LOG S: -3.29
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 5