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

• ChemBase编号: 839615
• 分子式: C17H32N2O2
• 平均质量: 296.44818
• 单一同位素质量: 296.24637827
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN(C(C)C)C)O
• Canonical SMILES: CN(C(C)C)CC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C17H32N2O2/c1-14(2)18(3)13-17(21)10-7-11-19(16(17)20)12-15-8-5-4-6-9-15/h14-15,21H,4-13H2,1-3H3
• InChIKey: WMYXGVOJXFLESB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1800002
• LogD (pH = 7.4): 0.1208445
• Log P: 2.1998382
• 摩尔折射率: 86.144 cm^3
• 极化性: 33.935722 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -1.89
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4