ethyl 1-[(7-fluoro-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 549061
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)C)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cc2ccc(cc2n(c1=O)C)F
• InChI: InChI=1S/C19H23FN2O3/c1-3-25-19(24)13-6-8-22(9-7-13)12-15-10-14-4-5-16(20)11-17(14)21(2)18(15)23/h4-5,10-11,13H,3,6-9,12H2,1-2H3
• InChIKey: VODCVTNXEIFVJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(7-fluoro-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(7-fluoro-1-methyl-2-oxoquinolin-3-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(7-fluoro-1-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29327074
• LogD (pH = 7.4): 1.4420055
• Log P: 2.003249
• 摩尔折射率: 94.3697 cm^3
• 极化性: 35.8094 Å^3
• 极化表面积: 49.85 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: 1.94
• LOG S: -3.18
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3