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

• ChemBase编号: 686131
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(cc(cc2)O)O)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1ccc(cc1O)O
• InChI: InChI=1S/C20H28N2O4/c23-17-8-6-15(18(24)10-17)11-21-20(26)16-7-9-19(25)22(13-16)12-14-4-2-1-3-5-14/h6,8,10,14,16,23-24H,1-5,7,9,11-13H2,(H,21,26)
• InChIKey: KZOJOGBYUMETOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.071886
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1155307
• LogD (pH = 7.4): 2.1065507
• Log P: 2.1156466
• 摩尔折射率: 98.8798 cm^3
• 极化性: 38.293877 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: 1.49
• LOG S: -2.52
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5