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

• ChemBase编号: 619529
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)C)CNC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1cc2ccc(cc2n(c1=O)C)F
• InChI: InChI=1S/C19H24FN3O3/c1-3-26-19(25)23-8-6-16(7-9-23)21-12-14-10-13-4-5-15(20)11-17(13)22(2)18(14)24/h4-5,10-11,16,21H,3,6-9,12H2,1-2H3
• InChIKey: LVGSZUUEZXYFSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8001399
• LogD (pH = 7.4): -0.39197484
• Log P: 1.2741878
• 摩尔折射率: 97.2699 cm^3
• 极化性: 36.960495 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.73
• LOG S: -5.06
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3