N-(3-chloro-2-methylphenyl)-3-(2-methoxybenzoyl)piperidine-1-carboxamide

• ChemBase编号: 507162
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: C(=O)(N1CC(C(=O)c2c(OC)cccc2)CCC1)Nc1c(c(Cl)ccc1)C
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C21H23ClN2O3/c1-14-17(22)9-5-10-18(14)23-21(26)24-12-6-7-15(13-24)20(25)16-8-3-4-11-19(16)27-2/h3-5,8-11,15H,6-7,12-13H2,1-2H3,(H,23,26)
• InChIKey: HNYFHHKQXMJFIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-3-(2-methoxybenzoyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-3-(2-methoxybenzoyl)piperidine-1-carboxamide
• 别名: N-(3-chloro-2-methylphenyl)-3-(2-methoxybenzoyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.302377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2678146
• LogD (pH = 7.4): 4.267814
• Log P: 4.2678146
• 摩尔折射率: 107.7453 cm^3
• 极化性: 40.628437 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.69
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3