1-[2-(3,5-dichlorophenyl)-4-hydroxypyrimidine-5-carbonyl]piperidine-3-carboxamide

• ChemBase编号: 831521
• 分子式: C17H16Cl2N4O3
• 平均质量: 395.23994
• 单一同位素质量: 394.05994575
• SMILES: c1(C(=O)N2CC(C(=O)N)CCC2)c(nc(nc1)c1cc(cc(c1)Cl)Cl)O
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1cnc(nc1O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C17H16Cl2N4O3/c18-11-4-10(5-12(19)6-11)15-21-7-13(16(25)22-15)17(26)23-3-1-2-9(8-23)14(20)24/h4-7,9H,1-3,8H2,(H2,20,24)(H,21,22,25)
• InChIKey: VMSNENHPTXLPFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dichlorophenyl)-4-hydroxypyrimidine-5-carbonyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3,5-dichlorophenyl)-4-hydroxypyrimidine-5-carbonyl]piperidine-3-carboxamide
• 别名: 1-{[2-(3,5-dichlorophenyl)-4-hydroxypyrimidin-5-yl]carbonyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.77285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1842341
• LogD (pH = 7.4): 3.1840587
• Log P: 3.1842377
• 摩尔折射率: 108.9593 cm^3
• 极化性: 37.649837 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: 1.23
• LOG S: -3.13
• 极化表面积: 109.41 Å^2
• 可自由旋转的化学键: 3