N-[3-(3-chlorophenyl)phenyl]-1-(2-hydroxypropanoyl)piperidine-4-carboxamide

• ChemBase编号: 351256
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: N1(C(=O)C(O)C)CCC(C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C(O)C)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClN2O3/c1-14(25)21(27)24-10-8-15(9-11-24)20(26)23-19-7-3-5-17(13-19)16-4-2-6-18(22)12-16/h2-7,12-15,25H,8-11H2,1H3,(H,23,26)
• InChIKey: OVGIXZBDNKHPGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-chlorophenyl)phenyl]-1-(2-hydroxypropanoyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-chlorophenyl)phenyl]-1-(2-hydroxypropanoyl)piperidine-4-carboxamide
• 别名: N-(3'-chlorobiphenyl-3-yl)-1-lactoylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.332781
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9272625
• LogD (pH = 7.4): 2.927262
• Log P: 2.9272625
• 摩尔折射率: 107.0556 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.55
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4