methyl 4-[(8-methylquinolin-5-yl)carbamoyl]piperazine-1-carboxylate

• ChemBase编号: 463164
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Nc1c2c(nccc2)c(cc1)C
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C17H20N4O3/c1-12-5-6-14(13-4-3-7-18-15(12)13)19-16(22)20-8-10-21(11-9-20)17(23)24-2/h3-7H,8-11H2,1-2H3,(H,19,22)
• InChIKey: DPJUENZQXUHCHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(8-methylquinolin-5-yl)carbamoyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[(8-methylquinolin-5-yl)carbamoyl]piperazine-1-carboxylate
• 别名: methyl 4-{[(8-methylquinolin-5-yl)amino]carbonyl}piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.842366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6675085
• LogD (pH = 7.4): 1.6888626
• Log P: 1.6891439
• 摩尔折射率: 90.2985 cm^3
• 极化性: 35.104908 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.93
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2