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

• ChemBase ID: 549061
• Molecular Formular: C19H23FN2O3
• Molecular Mass: 346.3959232
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(7-fluoro-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(7-fluoro-1-methyl-2-oxoquinolin-3-yl)methyl]piperidine-4-carboxylate
• Synonyms: ethyl 1-[(7-fluoro-1-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.29327074
• LogD (pH = 7.4): 1.4420055
• Log P: 2.003249
• Molar Refractivity: 94.3697 cm^3
• Polarizability: 35.8094 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -3.18
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 3