1-[(4-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 645113
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(cc2)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H23ClN2O2/c1-15-2-4-16(5-3-15)12-23-21(26)18-8-11-20(25)24(14-18)13-17-6-9-19(22)10-7-17/h2-7,9-10,18H,8,11-14H2,1H3,(H,23,26)
• InChIKey: NBGOESMONKMZGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921528
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.450433
• LogD (pH = 7.4): 3.4504333
• Log P: 3.4504333
• 摩尔折射率: 103.6316 cm^3
• 极化性: 39.963146 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.66
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5