4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 434555
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C14H19N3O4/c1-8-6-9(2)15-12(18)11(8)13(19)17-5-4-16(3)10(7-17)14(20)21/h6,10H,4-5,7H2,1-3H3,(H,15,18)(H,20,21)
• InChIKey: LBLGGSZGBBIYQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3221568
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4593272
• LogD (pH = 7.4): -3.626643
• Log P: -3.4573288
• 摩尔折射率: 77.7163 cm^3
• 极化性: 29.10816 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -4.13
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 2