methyl 2-[2-oxo-4-(quinoline-2-carbonyl)piperazin-1-yl]acetate

• ChemBase编号: 817298
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)CC(=O)N(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C17H17N3O4/c1-24-16(22)11-19-8-9-20(10-15(19)21)17(23)14-7-6-12-4-2-3-5-13(12)18-14/h2-7H,8-11H2,1H3
• InChIKey: LWJAPTIQUWMKNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-oxo-4-(quinoline-2-carbonyl)piperazin-1-yl]acetate
• IUPAC传统名: methyl 2-[2-oxo-4-(quinoline-2-carbonyl)piperazin-1-yl]acetate
• 别名: methyl [2-oxo-4-(2-quinolinylcarbonyl)-1-piperazinyl]acetate

理论计算性质

JChem

• Acid pKa: 18.346237
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3854845
• LogD (pH = 7.4): 0.38548842
• Log P: 0.38548848
• 摩尔折射率: 85.064 cm^3
• 极化性: 33.933376 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -1.18
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 3