1-(cyclohexylmethyl)-3-hydroxy-3-{[(2-methylpropyl)amino]methyl}piperidin-2-one

• ChemBase编号: 314591
• 分子式: C17H32N2O2
• 平均质量: 296.44818
• 单一同位素质量: 296.24637827
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCC(C)C
• Canonical SMILES: CC(CNCC1(O)CCCN(C1=O)CC1CCCCC1)C
• InChI: InChI=1S/C17H32N2O2/c1-14(2)11-18-13-17(21)9-6-10-19(16(17)20)12-15-7-4-3-5-8-15/h14-15,18,21H,3-13H2,1-2H3
• InChIKey: GDCMTPHQMMCCOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-{[(2-methylpropyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-{[(2-methylpropyl)amino]methyl}piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-hydroxy-3-[(isobutylamino)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.463344
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9030008
• LogD (pH = 7.4): 0.08328337
• Log P: 2.2877104
• 摩尔折射率: 85.4261 cm^3
• 极化性: 33.935722 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.52
• LOG S: -3.31
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5