methyl 3-[1-(2-oxo-1,2-dihydroquinoline-3-carbonyl)piperidin-2-yl]propanoate

• ChemBase编号: 558204
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)N2C(CCC(=O)OC)CCCC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: COC(=O)CCC1CCCCN1C(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C19H22N2O4/c1-25-17(22)10-9-14-7-4-5-11-21(14)19(24)15-12-13-6-2-3-8-16(13)20-18(15)23/h2-3,6,8,12,14H,4-5,7,9-11H2,1H3,(H,20,23)
• InChIKey: YTLMWJUZFNHREU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(2-oxo-1,2-dihydroquinoline-3-carbonyl)piperidin-2-yl]propanoate
• IUPAC传统名: methyl 3-[1-(2-oxo-1H-quinoline-3-carbonyl)piperidin-2-yl]propanoate
• 别名: methyl 3-{1-[(2-oxo-1,2-dihydroquinolin-3-yl)carbonyl]piperidin-2-yl}propanoate

理论计算性质

JChem

• Acid pKa: 12.7717905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.884479
• LogD (pH = 7.4): 1.8844777
• Log P: 1.8844794
• 摩尔折射率: 95.0894 cm^3
• 极化性: 35.830166 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.05
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 5