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

• ChemBase编号: 675935
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN(CCC(=O)NC)C)O
• Canonical SMILES: CNC(=O)CCN(CC1(O)CCCN(C1=O)CCC1CCCCC1)C
• InChI: InChI=1S/C19H35N3O3/c1-20-17(23)10-13-21(2)15-19(25)11-6-12-22(18(19)24)14-9-16-7-4-3-5-8-16/h16,25H,3-15H2,1-2H3,(H,20,23)
• InChIKey: ZRJQGPDRTLTOKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.446438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3175647
• LogD (pH = 7.4): -0.7670499
• Log P: 0.9247997
• 摩尔折射率: 99.1575 cm^3
• 极化性: 38.838078 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.83
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8