ethyl 4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 331228
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C15H21N3O4/c1-4-22-15(21)18-7-5-17(6-8-18)14(20)12-10(2)9-11(3)16-13(12)19/h9H,4-8H2,1-3H3,(H,16,19)
• InChIKey: CJHALGUUFFIDMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.0339365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25993994
• LogD (pH = 7.4): -0.2600279
• Log P: -0.2599385
• 摩尔折射率: 82.5298 cm^3
• 极化性: 30.807112 Å^3
• 极化表面积: 78.95 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: -0.37
• LOG S: -2.44
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 3