1-(2-cyclohexylethyl)-3-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 865752
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN1CCC(CC1)O)O
• Canonical SMILES: OC1CCN(CC1)CC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C19H34N2O3/c22-17-8-12-20(13-9-17)15-19(24)10-4-11-21(18(19)23)14-7-16-5-2-1-3-6-16/h16-17,22,24H,1-15H2
• InChIKey: QPCNOQHOZDYPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-[(4-hydroxy-1-piperidinyl)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.444171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.048181
• LogD (pH = 7.4): -0.41978133
• Log P: 1.1111298
• 摩尔折射率: 95.3789 cm^3
• 极化性: 37.515747 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.24
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5