5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-(pyridin-2-yl)pyrimidin-4-ol

• ChemBase编号: 555733
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(C(=O)N2CCC(CC2)(c2ccccc2)O)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCC(CC1)(O)c1ccccc1)c1ccccn1
• InChI: InChI=1S/C21H20N4O3/c26-19-16(14-23-18(24-19)17-8-4-5-11-22-17)20(27)25-12-9-21(28,10-13-25)15-6-2-1-3-7-15/h1-8,11,14,28H,9-10,12-13H2,(H,23,24,26)
• InChIKey: OMJVWCVUNPGTBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-(pyridin-2-yl)pyrimidin-4-ol
• IUPAC传统名: 5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-(pyridin-2-yl)pyrimidin-4-ol
• 别名: 5-[(4-hydroxy-4-phenylpiperidin-1-yl)carbonyl]-2-pyridin-2-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.612833
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6694918
• LogD (pH = 7.4): 2.6692686
• Log P: 2.6695275
• 摩尔折射率: 114.9972 cm^3
• 极化性: 40.064423 Å^3
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.63
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 3