1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5,5-diphenylpiperidin-2-one

• ChemBase编号: 832816
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: N1(CC(CCC1=O)(c1ccccc1)c1ccccc1)CCc1nc(nc(c1)O)C
• Canonical SMILES: O=C1CCC(CN1CCc1cc(O)nc(n1)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H25N3O2/c1-18-25-21(16-22(28)26-18)13-15-27-17-24(14-12-23(27)29,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,16H,12-15,17H2,1H3,(H,25,26,28)
• InChIKey: TUWRGCZQKOTQTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5,5-diphenylpiperidin-2-one
• IUPAC传统名: 1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5,5-diphenylpiperidin-2-one
• 别名: 1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5,5-diphenylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.008724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.227221
• LogD (pH = 7.4): 4.2272234
• Log P: 4.2272344
• 摩尔折射率: 123.6826 cm^3
• 极化性: 43.467567 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 2.41
• LOG S: -5.56
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5