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

• ChemBase编号: 789280
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C1(=O)C(O)(CNCCc2ccccc2)CCCN1CCC1CCCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1ccccc1)CCC1CCCCC1
• InChI: InChI=1S/C22H34N2O2/c25-21-22(26,18-23-15-12-19-8-3-1-4-9-19)14-7-16-24(21)17-13-20-10-5-2-6-11-20/h1,3-4,8-9,20,23,26H,2,5-7,10-18H2
• InChIKey: CUVPWYKKEPFGSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.455204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.33209208
• LogD (pH = 7.4): 1.704961
• Log P: 3.4231565
• 摩尔折射率: 105.7275 cm^3
• 极化性: 41.619835 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.72
• LOG S: -4.99
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8