1-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)cyclohexane-1-carboxamide

• ChemBase编号: 631618
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: C1(=O)C(CNC2(C(=O)N)CCCCC2)(O)CCCN1CCC1CCCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNC1(CCCCC1)C(=O)N)CCC1CCCCC1
• InChI: InChI=1S/C21H37N3O3/c22-18(25)20(11-5-2-6-12-20)23-16-21(27)13-7-14-24(19(21)26)15-10-17-8-3-1-4-9-17/h17,23,27H,1-16H2,(H2,22,25)
• InChIKey: WTZZQIXAIJJCNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)cyclohexane-1-carboxamide
• IUPAC传统名: 1-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)cyclohexane-1-carboxamide
• 别名: 1-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.450354
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5801707
• LogD (pH = 7.4): 1.1320906
• Log P: 2.1084807
• 摩尔折射率: 105.3207 cm^3
• 极化性: 41.791245 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.26
• LOG S: -3.9
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7