1-[(1-hydroxycyclohexyl)methyl]-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 449216
• 分子式: C19H27NO2
• 平均质量: 301.42318
• 单一同位素质量: 301.20417911
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CC1(O)CCCCC1
• Canonical SMILES: O=C1CCC(CN1CC1(O)CCCCC1)(C)c1ccccc1
• InChI: InChI=1S/C19H27NO2/c1-18(16-8-4-2-5-9-16)13-10-17(21)20(14-18)15-19(22)11-6-3-7-12-19/h2,4-5,8-9,22H,3,6-7,10-15H2,1H3
• InChIKey: LPBIJKNQVCMVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-hydroxycyclohexyl)methyl]-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-[(1-hydroxycyclohexyl)methyl]-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-[(1-hydroxycyclohexyl)methyl]-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 14.39388
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9983501
• LogD (pH = 7.4): 2.9983504
• Log P: 2.9983504
• 摩尔折射率: 87.9164 cm^3
• 极化性: 34.639652 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.58
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3