5-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase编号: 822780
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(C(=O)N2CCC(c3cc(O)ccc3)CC2)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C21H20N4O3/c26-17-5-1-3-15(11-17)14-6-9-25(10-7-14)21(28)18-13-23-19(24-20(18)27)16-4-2-8-22-12-16/h1-5,8,11-14,26H,6-7,9-10H2,(H,23,24,27)
• InChIKey: BRIUBNHIZVYAFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• 别名: 5-{[4-(3-hydroxyphenyl)piperidin-1-yl]carbonyl}-2-pyridin-3-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.432861
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3829818
• LogD (pH = 7.4): 3.386915
• Log P: 3.3910065
• 摩尔折射率: 115.9092 cm^3
• 极化性: 40.04609 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: 1.27
• LOG S: -2.45
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 3