N-cyclopropyl-1-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 579630
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)Cc1c[nH]c2c1cccc2)NC1CC1
• InChI: InChI=1S/C24H32N4O2/c29-23(15-18-16-25-22-4-2-1-3-21(18)22)28-13-9-20(10-14-28)27-11-7-17(8-12-27)24(30)26-19-5-6-19/h1-4,16-17,19-20,25H,5-15H2,(H,26,30)
• InChIKey: PUFFGKBVTUWHQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-(1H-indol-3-ylacetyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.664972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9771068
• LogD (pH = 7.4): -0.520292
• Log P: 1.3323804
• 摩尔折射率: 117.8308 cm^3
• 极化性: 46.75699 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: 1.46
• LOG S: -3.95
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5