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

• ChemBase编号: 540442
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN1CCC(CC1)O)O
• Canonical SMILES: OC1CCN(CC1)CC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c23-18-9-14-21(15-10-18)16-20(25)11-5-13-22(19(20)24)12-4-8-17-6-2-1-3-7-17/h1-3,6-7,18,23,25H,4-5,8-16H2
• InChIKey: GOVLTBWIYVNDCO-UHFFFAOYSA-N

名称和登记号

名称

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

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): -2.0713763
• LogD (pH = 7.4): -0.44297653
• Log P: 1.0879345
• 摩尔折射率: 98.9245 cm^3
• 极化性: 38.62548 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.92
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6