4-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 332975
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(C(=O)N2CCN(C(=O)N(C)C)CC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C15H22N4O3/c1-4-12-9-11(10-13(20)16-12)14(21)18-5-7-19(8-6-18)15(22)17(2)3/h9-10H,4-8H2,1-3H3,(H,16,20)
• InChIKey: GOGSSURYAGBPJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.93792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.99526155
• LogD (pH = 7.4): -0.99537057
• Log P: -0.9952591
• 摩尔折射率: 84.7946 cm^3
• 极化性: 31.231577 Å^3
• 极化表面积: 72.96 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: -0.59
• LOG S: -2.24
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 2