N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(1H-indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 432912
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H34N4O/c32-27(16-23-18-29-26-10-4-3-9-25(23)26)31(20-22-6-5-13-28-17-22)19-21-11-14-30(15-12-21)24-7-1-2-8-24/h3-6,9-10,13,17-18,21,24,29H,1-2,7-8,11-12,14-16,19-20H2
• InChIKey: DTLNKCXKLZZCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(1H-indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(1H-indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-(1H-indol-3-yl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.057806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17223765
• LogD (pH = 7.4): 1.1974865
• Log P: 3.699075
• 摩尔折射率: 129.2057 cm^3
• 极化性: 51.33511 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.97
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7