1-[2-(4-chlorophenyl)ethyl]-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 709954
• 分子式: C22H25ClN2O2
• 平均质量: 384.8991
• 单一同位素质量: 384.16045573
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(cc2)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C22H25ClN2O2/c1-16-2-4-18(5-3-16)14-24-22(27)19-8-11-21(26)25(15-19)13-12-17-6-9-20(23)10-7-17/h2-7,9-10,19H,8,11-15H2,1H3,(H,24,27)
• InChIKey: NBKHKSNNFNZZTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-(4-methylbenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.304189
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7390943
• LogD (pH = 7.4): 3.7390943
• Log P: 3.7390943
• 摩尔折射率: 108.3866 cm^3
• 极化性: 41.805767 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.1
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6