N-[3-(3-chlorophenyl)phenyl]-1-(3-hydroxypropanoyl)piperidine-4-carboxamide

• ChemBase编号: 382819
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: N1(C(=O)CCO)CCC(C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)CC1
• Canonical SMILES: OCCC(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClN2O3/c22-18-5-1-3-16(13-18)17-4-2-6-19(14-17)23-21(27)15-7-10-24(11-8-15)20(26)9-12-25/h1-6,13-15,25H,7-12H2,(H,23,27)
• InChIKey: ZCKWNVIENUBPTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-chlorophenyl)phenyl]-1-(3-hydroxypropanoyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-chlorophenyl)phenyl]-1-(3-hydroxypropanoyl)piperidine-4-carboxamide
• 别名: N-(3'-chlorobiphenyl-3-yl)-1-(3-hydroxypropanoyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.880747
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.595511
• LogD (pH = 7.4): 2.595511
• Log P: 2.595511
• 摩尔折射率: 107.2611 cm^3
• 极化性: 42.001038 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.39
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5