3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 827177
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C23H23N3O3/c1-16-7-10-20(24-15-16)23(29)11-13-26(14-12-23)22(28)18-8-9-19(25-21(18)27)17-5-3-2-4-6-17/h2-10,15,29H,11-14H2,1H3,(H,25,27)
• InChIKey: FESSONYQDROCDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
• 别名: 3-{[4-hydroxy-4-(5-methyl-2-pyridinyl)-1-piperidinyl]carbonyl}-6-phenyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.108942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.07172
• LogD (pH = 7.4): 1.1878355
• Log P: 1.1903198
• 摩尔折射率: 112.1571 cm^3
• 极化性: 42.20688 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.92
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3