N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 633002
• Molecular Formular: C22H21FN2O2
• Molecular Mass: 364.4127432
• Monoisotopic Mass: 364.15870614
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCC1(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCCC1)CNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H21FN2O2/c23-16-9-7-15(8-10-16)22(11-3-4-12-22)14-24-21(27)18-13-20(26)25-19-6-2-1-5-17(18)19/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27)(H,25,26)
• InChIKey: AGJXEQKNDUMPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.358135
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8291838
• LogD (pH = 7.4): 3.8291838
• Log P: 3.8291843
• Molar Refractivity: 103.8508 cm^3
• Polarizability: 38.76078 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.71
• LOG S: -5.03
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 4