3-(3-chlorobenzoyl)-N-(4-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 723057
• 分子式: C20H21ClN2O2
• 平均质量: 356.84594
• 单一同位素质量: 356.1291556
• SMILES: C(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClN2O2/c1-14-7-9-18(10-8-14)22-20(25)23-11-3-5-16(13-23)19(24)15-4-2-6-17(21)12-15/h2,4,6-10,12,16H,3,5,11,13H2,1H3,(H,22,25)
• InChIKey: GPLHHUNEPMJIAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-N-(4-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(3-chlorobenzoyl)-N-(4-methylphenyl)piperidine-1-carboxamide
• 别名: 3-(3-chlorobenzoyl)-N-(4-methylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.791324
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.425486
• LogD (pH = 7.4): 4.4254856
• Log P: 4.425486
• 摩尔折射率: 101.2821 cm^3
• 极化性: 38.098152 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.28
• LOG S: -6.02
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3