6-fluoro-4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 820951
• Molecular Formular: C23H22F2N2O2
• Molecular Mass: 396.4297864
• Monoisotopic Mass: 396.16493439
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cc(=O)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C23H22F2N2O2/c24-17-7-5-15(6-8-17)3-4-16-2-1-11-27(14-16)23(29)20-13-22(28)26-21-10-9-18(25)12-19(20)21/h5-10,12-13,16H,1-4,11,14H2,(H,26,28)
• InChIKey: OZAZIFJLTKALGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-fluoro-4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1H-quinolin-2-one
• Synonyms: 6-fluoro-4-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561337
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.252322
• LogD (pH = 7.4): 4.2523227
• Log P: 4.252323
• Molar Refractivity: 109.2374 cm^3
• Polarizability: 40.21781 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.41
• LOG S: -5.86
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 4