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

• ChemBase编号: 417428
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(cc(c3)C)C)CC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C19H21N3O3/c1-12-8-13(2)10-15(9-12)22-7-6-21(11-17(22)23)19(25)16-5-4-14(3)20-18(16)24/h4-5,8-10H,6-7,11H2,1-3H3,(H,20,24)
• InChIKey: WINGIBGUMYSCIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[(6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.751146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0782541
• LogD (pH = 7.4): 1.078085
• Log P: 1.0782564
• 摩尔折射率: 97.1455 cm^3
• 极化性: 35.79925 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.32
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2