1-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]piperidine-4-carboxamide

• ChemBase编号: 625486
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(C(=O)N2CCC(C(=O)N)CC2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C18H20N4O3/c1-11-2-4-13(5-3-11)16-20-10-14(17(24)21-16)18(25)22-8-6-12(7-9-22)15(19)23/h2-5,10,12H,6-9H2,1H3,(H2,19,23)(H,20,21,24)
• InChIKey: FAFYMHFFSCKFHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.787604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.409725
• LogD (pH = 7.4): 2.4095557
• Log P: 2.4097288
• 摩尔折射率: 104.5449 cm^3
• 极化性: 35.568527 Å^3
• 极化表面积: 109.41 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: 2
• Log P: 0.04
• LOG S: -3.03
• 极化表面积: 109.41 Å^2
• 可自由旋转的化学键: 3