3-(3-chlorobenzoyl)-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 394011
• 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)c2cc(Cl)ccc2)CCC1)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C21H23ClN2O3/c1-14-8-9-19(27-2)18(11-14)23-21(26)24-10-4-6-16(13-24)20(25)15-5-3-7-17(22)12-15/h3,5,7-9,11-12,16H,4,6,10,13H2,1-2H3,(H,23,26)
• InChIKey: JEQAKKKLCPYPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(3-chlorobenzoyl)-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
• 别名: 3-(3-chlorobenzoyl)-N-(2-methoxy-5-methylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.88578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2678146
• LogD (pH = 7.4): 4.2678013
• Log P: 4.2678146
• 摩尔折射率: 107.7453 cm^3
• 极化性: 40.627514 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: 4.39
• LOG S: -5.96
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3