ethyl 4-(2-methyl-4-oxo-1,4-dihydroquinoline-8-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 624404
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c12c(C(=O)N3CCN(C(=O)OCC)CC3)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cccc2c1[nH]c(C)cc2=O
• InChI: InChI=1S/C18H21N3O4/c1-3-25-18(24)21-9-7-20(8-10-21)17(23)14-6-4-5-13-15(22)11-12(2)19-16(13)14/h4-6,11H,3,7-10H2,1-2H3,(H,19,22)
• InChIKey: MSIAIXCXQUUDQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methyl-4-oxo-1,4-dihydroquinoline-8-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-methyl-4-oxo-1H-quinoline-8-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(2-methyl-4-oxo-1,4-dihydroquinolin-8-yl)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 10.709413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5001055
• LogD (pH = 7.4): 1.4999057
• Log P: 1.5001081
• 摩尔折射率: 96.4031 cm^3
• 极化性: 34.85769 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: 2.63
• LOG S: -3.95
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 3