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

• ChemBase编号: 850739
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N1(CC(CCC1=O)(c1ccccc1)c1ccccc1)CCc1cc(ncn1)O
• Canonical SMILES: O=C1CCC(CN1CCc1ncnc(c1)O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c27-21-15-20(24-17-25-21)12-14-26-16-23(13-11-22(26)28,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,15,17H,11-14,16H2,(H,24,25,27)
• InChIKey: RYOSDVZENNNHPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.733108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5095534
• LogD (pH = 7.4): 3.5095367
• Log P: 3.5095565
• 摩尔折射率: 119.0582 cm^3
• 极化性: 41.70143 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: 2.13
• LOG S: -4.99
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5