1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(1H-indol-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 546675
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3c4c([nH]cc4)ccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C24H32N4O2/c29-23(26-15-18-3-1-5-22-21(18)8-11-25-22)19-4-2-12-28(16-19)20-9-13-27(14-10-20)24(30)17-6-7-17/h1,3,5,8,11,17,19-20,25H,2,4,6-7,9-10,12-16H2,(H,26,29)
• InChIKey: JJALNJIHWGPKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(1H-indol-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(1H-indol-4-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(1H-indol-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.58307
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6957563
• LogD (pH = 7.4): -0.42081818
• Log P: 1.6926528
• 摩尔折射率: 117.7555 cm^3
• 极化性: 46.756 Å^3
• 极化表面积: 68.44 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: 0.81
• LOG S: -3.65
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5