3-{1-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]piperidin-3-yl}propanamide

• ChemBase编号: 695189
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2CC(CCC(=O)N)CCC2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: NC(=O)CCC1CCCN(C1)C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C20H24N4O3/c1-13-4-7-15(8-5-13)18-22-11-16(19(26)23-18)20(27)24-10-2-3-14(12-24)6-9-17(21)25/h4-5,7-8,11,14H,2-3,6,9-10,12H2,1H3,(H2,21,25)(H,22,23,26)
• InChIKey: OTEYXIINSIDOLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]piperidin-3-yl}propanamide
• IUPAC传统名: 3-{1-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]piperidin-3-yl}propanamide
• 别名: 3-(1-{[4-hydroxy-2-(4-methylphenyl)pyrimidin-5-yl]carbonyl}piperidin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.7874155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0944424
• LogD (pH = 7.4): 3.094273
• Log P: 3.0944462
• 摩尔折射率: 113.644 cm^3
• 极化性: 39.243595 Å^3
• 极化表面积: 109.41 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: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.46
• 极化表面积: 109.41 Å^2
• 可自由旋转的化学键: 5