1-(2-cyclohexylethyl)-3-hydroxy-3-{[(propan-2-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 656290
• 分子式: C17H32N2O2
• 平均质量: 296.44818
• 单一同位素质量: 296.24637827
• SMILES: C1(=O)C(CNC(C)C)(O)CCCN1CCC1CCCCC1
• Canonical SMILES: CC(NCC1(O)CCCN(C1=O)CCC1CCCCC1)C
• InChI: InChI=1S/C17H32N2O2/c1-14(2)18-13-17(21)10-6-11-19(16(17)20)12-9-15-7-4-3-5-8-15/h14-15,18,21H,3-13H2,1-2H3
• InChIKey: ZCQBQAUHJIWAII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[(propan-2-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-[(isopropylamino)methyl]piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-[(isopropylamino)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.457796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.97044164
• LogD (pH = 7.4): 0.21320695
• Log P: 2.1834052
• 摩尔折射率: 85.5273 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: 3.43
• LOG S: -2.99
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5