methyl 4-[2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetyl]piperazine-1-carboxylate

• ChemBase编号: 731645
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CCN(C(=O)OC)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C18H21N3O4/c1-13-11-16(22)14-5-3-4-6-15(14)21(13)12-17(23)19-7-9-20(10-8-19)18(24)25-2/h3-6,11H,7-10,12H2,1-2H3
• InChIKey: GYHWOTYHXZTSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]piperazine-1-carboxylate
• 别名: methyl 4-[(2-methyl-4-oxoquinolin-1(4H)-yl)acetyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 16.975801
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79963183
• LogD (pH = 7.4): 0.7996329
• Log P: 0.79963297
• 摩尔折射率: 94.7177 cm^3
• 极化性: 35.067413 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 1.92
• LOG S: -3.34
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3