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

• ChemBase编号: 657461
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)CCC2)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCCC(C1)c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C22H22N4O2/c1-15-6-2-3-9-18(15)17-8-5-11-26(14-17)22(28)19-13-24-20(25-21(19)27)16-7-4-10-23-12-16/h2-4,6-7,9-10,12-13,17H,5,8,11,14H2,1H3,(H,24,25,27)
• InChIKey: WKBRHSZXSSITLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.74244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.235257
• LogD (pH = 7.4): 4.242939
• Log P: 4.2432337
• 摩尔折射率: 118.8925 cm^3
• 极化性: 41.20256 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.05
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3