ethyl 4-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-amido)piperidine-1-carboxylate

• ChemBase编号: 523914
• 分子式: C18H22FN3O4
• 平均质量: 363.3833832
• 单一同位素质量: 363.15943442
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)F)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C18H22FN3O4/c1-2-26-18(25)22-7-5-12(6-8-22)20-17(24)14-10-16(23)21-15-4-3-11(19)9-13(14)15/h3-4,9,12,14H,2,5-8,10H2,1H3,(H,20,24)(H,21,23)
• InChIKey: LNUPHCOPKGHMSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)carbonyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.841949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.52859825
• LogD (pH = 7.4): 0.5285982
• Log P: 0.5285983
• 摩尔折射率: 93.4556 cm^3
• 极化性: 35.06218 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.67
• LOG S: -2.42
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4