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

• ChemBase编号: 750096
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN(CC(=O)NC)C)O
• Canonical SMILES: CNC(=O)CN(CC1(O)CCCN(C1=O)CCC1CCCCC1)C
• InChI: InChI=1S/C18H33N3O3/c1-19-16(22)13-20(2)14-18(24)10-6-11-21(17(18)23)12-9-15-7-4-3-5-8-15/h15,24H,3-14H2,1-2H3,(H,19,22)
• InChIKey: WAMDOWCTELBVRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}(methyl)amino)-N-methylacetamide
• IUPAC传统名: 2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}(methyl)amino)-N-methylacetamide
• 别名: N~2~-{[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 12.442201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2187995
• LogD (pH = 7.4): 0.38064247
• Log P: 0.68778694
• 摩尔折射率: 94.4581 cm^3
• 极化性: 37.00016 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 1.53
• LOG S: -2.98
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7