1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-6-oxo-N-propylpiperidine-3-carboxamide

• ChemBase编号: 820644
• 分子式: C20H27ClN2O2
• 平均质量: 362.89358
• 单一同位素质量: 362.17610579
• SMILES: N1(C(=O)CCC(C(=O)N(CC2CC2)CCC)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCCN(C(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)CC1CC1
• InChI: InChI=1S/C20H27ClN2O2/c1-2-11-22(12-15-3-4-15)20(25)17-7-10-19(24)23(14-17)13-16-5-8-18(21)9-6-16/h5-6,8-9,15,17H,2-4,7,10-14H2,1H3
• InChIKey: VJWUPQPPAVXREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-6-oxo-N-propylpiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-6-oxo-N-propylpiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-(cyclopropylmethyl)-6-oxo-N-propyl-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.51
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.09612
• LogD (pH = 7.4): 3.0961223
• Log P: 3.0961223
• 摩尔折射率: 100.0891 cm^3
• 极化性: 38.93442 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 2