ethyl 1-({1-[(2-fluorophenyl)methyl]-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl}methyl)piperidine-3-carboxylate

• ChemBase ID: 383447
• Molecular Formular: C26H29FN2O4
• Molecular Mass: 452.5178632
• Monoisotopic Mass: 452.21113564
• SMILES: n1(c(=O)c(cc2c1cc(cc2)OC)CN1CC(C(=O)OCC)CCC1)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1cc2ccc(cc2n(c1=O)Cc1ccccc1F)OC
• InChI: InChI=1S/C26H29FN2O4/c1-3-33-26(31)20-8-6-12-28(15-20)16-21-13-18-10-11-22(32-2)14-24(18)29(25(21)30)17-19-7-4-5-9-23(19)27/h4-5,7,9-11,13-14,20H,3,6,8,12,15-17H2,1-2H3
• InChIKey: QNQCUJVZHNIBTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-({1-[(2-fluorophenyl)methyl]-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl}methyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-({1-[(2-fluorophenyl)methyl]-7-methoxy-2-oxoquinolin-3-yl}methyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-{[1-(2-fluorobenzyl)-7-methoxy-2-oxo-1,2-dihydro-3-quinolinyl]methyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0858673
• LogD (pH = 7.4): 2.8600004
• Log P: 3.725958
• Molar Refractivity: 125.2915 cm^3
• Polarizability: 47.89983 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.37
• LOG S: -4.28
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5