4-(5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 368009
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C20H21N3O4/c1-12-4-6-15(7-5-12)23-9-8-22(11-18(23)25)20(27)17-10-16(14(3)24)13(2)21-19(17)26/h4-7,10H,8-9,11H2,1-3H3,(H,21,26)
• InChIKey: FZVSVKGMXKABDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(5-acetyl-6-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.188755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32950637
• LogD (pH = 7.4): 0.32888907
• Log P: 0.32951432
• 摩尔折射率: 101.6546 cm^3
• 极化性: 37.81069 Å^3
• 极化表面积: 86.79 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: 1
• Log P: -0.16
• LOG S: -3.05
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 3