3-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 818326
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(C(=O)N2CC(c3cc(ncn3)O)CCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c26-19-11-18(22-13-23-19)15-7-4-10-25(12-15)21(28)16-8-9-17(24-20(16)27)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13,15H,4,7,10,12H2,(H,24,27)(H,22,23,26)
• InChIKey: AAPHZLHKHQSTQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
• 别名: 3-{[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}-6-phenylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.098679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4667683
• LogD (pH = 7.4): 1.4660094
• Log P: 1.4667807
• 摩尔折射率: 106.6107 cm^3
• 极化性: 39.551914 Å^3
• 极化表面积: 95.42 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: -0.06
• LOG S: -3.2
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3