1-[(4-chlorophenyl)methyl]-N-[(2,4-dihydroxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 817738
• 分子式: C20H21ClN2O4
• 平均质量: 388.84474
• 单一同位素质量: 388.11898484
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(cc(cc2)O)O)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)NCc1ccc(cc1O)O
• InChI: InChI=1S/C20H21ClN2O4/c21-16-5-1-13(2-6-16)11-23-12-15(4-8-19(23)26)20(27)22-10-14-3-7-17(24)9-18(14)25/h1-3,5-7,9,15,24-25H,4,8,10-12H2,(H,22,27)
• InChIKey: IWQQYZURUVABKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[(2,4-dihydroxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[(2,4-dihydroxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-(2,4-dihydroxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.071885
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3297653
• LogD (pH = 7.4): 2.3207853
• Log P: 2.3298812
• 摩尔折射率: 102.5522 cm^3
• 极化性: 39.449806 Å^3
• 极化表面积: 89.87 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: 4
• 质子供体: 3
• Log P: 1.19
• LOG S: -2.47
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5