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

• ChemBase编号: 770671
• 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(CCC(=O)N)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCC1CCCCC1)CCC(=O)N
• InChI: InChI=1S/C18H33N3O3/c1-20(12-9-16(19)22)14-18(24)10-5-11-21(17(18)23)13-8-15-6-3-2-4-7-15/h15,24H,2-14H2,1H3,(H2,19,22)
• InChIKey: WFGNCFHONJBJAL-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)propanamide
• IUPAC传统名: 3-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}(methyl)amino)propanamide
• 别名: N~3~-{[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-N~3~-methyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 12.446535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5413935
• LogD (pH = 7.4): -0.99105394
• Log P: 0.7011236
• 摩尔折射率: 94.2608 cm^3
• 极化性: 37.00016 Å^3
• 极化表面积: 86.87 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: 1.04
• LOG S: -2.56
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 8