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

• ChemBase编号: 597998
• 分子式: C25H32ClN3O
• 平均质量: 425.99408
• 单一同位素质量: 425.22339034
• SMILES: C(=O)(N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H32ClN3O/c26-23-9-7-20(8-10-23)16-25(30)29(19-22-4-3-13-27-17-22)18-21-11-14-28(15-12-21)24-5-1-2-6-24/h3-4,7-10,13,17,21,24H,1-2,5-6,11-12,14-16,18-19H2
• InChIKey: JZGRTPHKWQORGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.67752033
• LogD (pH = 7.4): 1.7027692
• Log P: 4.2043576
• 摩尔折射率: 122.924 cm^3
• 极化性: 47.941544 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.76
• LOG S: -4.67
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7