1-[2-(4-hydroxypiperidin-1-yl)ethyl]-5,5-diphenylpiperidin-2-one

• ChemBase编号: 767738
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1(CC(CCC1=O)(c1ccccc1)c1ccccc1)CCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCN1CC(CCC1=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H30N2O2/c27-22-12-15-25(16-13-22)17-18-26-19-24(14-11-23(26)28,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,22,27H,11-19H2
• InChIKey: CMIOEKPYPPRGDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-5,5-diphenylpiperidin-2-one
• IUPAC传统名: 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-5,5-diphenylpiperidin-2-one
• 别名: 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-5,5-diphenylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 15.179287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.04158871
• LogD (pH = 7.4): 1.7956791
• Log P: 2.4359212
• 摩尔折射率: 123.0531 cm^3
• 极化性: 43.931503 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: 2.85
• LOG S: -4.26
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5