ethyl 1-(1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)piperidine-2-carboxylate

• ChemBase编号: 356815
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)c(=O)c2c(n(c1)C)ccc(c2)C
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1cn(C)c2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C20H24N2O4/c1-4-26-20(25)17-7-5-6-10-22(17)19(24)15-12-21(3)16-9-8-13(2)11-14(16)18(15)23/h8-9,11-12,17H,4-7,10H2,1-3H3
• InChIKey: ZBNQNOUOGRDBOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-(1,6-dimethyl-4-oxoquinoline-3-carbonyl)piperidine-2-carboxylate
• 别名: ethyl 1-[(1,6-dimethyl-4-oxo-1,4-dihydroquinolin-3-yl)carbonyl]piperidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5699322
• LogD (pH = 7.4): 2.569944
• Log P: 2.5699441
• 摩尔折射率: 99.4742 cm^3
• 极化性: 37.511673 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.02
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 4