ethyl 2-[1-(1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 511599
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C20H24N2O4/c1-3-26-19(24)12-14-8-6-7-11-22(14)20(25)16-13-18(23)21(2)17-10-5-4-9-15(16)17/h4-5,9-10,13-14H,3,6-8,11-12H2,1-2H3
• InChIKey: SIGSOHNSNWFCLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(1-methyl-2-oxoquinoline-4-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(1-methyl-2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7205355
• LogD (pH = 7.4): 1.7205364
• Log P: 1.7205364
• 摩尔折射率: 98.1238 cm^3
• 极化性: 37.660828 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.04
• LOG S: -3.54
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 5