ethyl 4-(8-fluoro-4-oxo-1,4-dihydroquinoline-3-amido)piperidine-1-carboxylate

• ChemBase编号: 654554
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C18H20FN3O4/c1-2-26-18(25)22-8-6-11(7-9-22)21-17(24)13-10-20-15-12(16(13)23)4-3-5-14(15)19/h3-5,10-11H,2,6-9H2,1H3,(H,20,23)(H,21,24)
• InChIKey: JZDVPTKELWQEQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(8-fluoro-4-oxo-1,4-dihydroquinoline-3-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(8-fluoro-4-oxo-1H-quinoline-3-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(8-fluoro-4-oxo-1,4-dihydroquinolin-3-yl)carbonyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 7.1397395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3170307
• LogD (pH = 7.4): 0.91372275
• Log P: 1.326408
• 摩尔折射率: 94.1228 cm^3
• 极化性: 34.80814 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: 2.11
• LOG S: -3.64
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 4