3-chloro-N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 480761
• 分子式: C24H30ClN3O
• 平均质量: 411.9675
• 单一同位素质量: 411.20774028
• SMILES: N(C(=O)c1cc(Cl)ccc1)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H30ClN3O/c25-22-7-3-6-21(15-22)24(29)28(18-20-5-4-12-26-16-20)17-19-10-13-27(14-11-19)23-8-1-2-9-23/h3-7,12,15-16,19,23H,1-2,8-11,13-14,17-18H2
• InChIKey: UXKNEWYYILOOQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.69736564
• LogD (pH = 7.4): 1.722604
• Log P: 4.224192
• 摩尔折射率: 118.8726 cm^3
• 极化性: 45.8838 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.66
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6