N-cyclopropyl-1-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 436386
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(c[nH]c2c1cccc2)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1c[nH]c2c1cccc2)NC1CC1
• InChI: InChI=1S/C23H32N4O/c28-23(25-19-7-8-19)17-4-3-11-27(16-17)20-9-12-26(13-10-20)15-18-14-24-22-6-2-1-5-21(18)22/h1-2,5-6,14,17,19-20,24H,3-4,7-13,15-16H2,(H,25,28)
• InChIKey: NWRUQNSWDPQWGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.614609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.2812295
• LogD (pH = 7.4): -0.8570318
• Log P: 2.1515267
• 摩尔折射率: 113.2963 cm^3
• 极化性: 45.26497 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: 2.08
• LOG S: -3.05
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 5