8-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,4-dihydroquinolin-4-one

• ChemBase ID: 540318
• Molecular Formular: C20H16FN3O3
• Molecular Mass: 365.3577432
• Monoisotopic Mass: 365.11756961
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccccc2)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C20H16FN3O3/c21-16-8-4-7-14-18(16)22-11-15(19(14)26)20(27)23-9-10-24(17(25)12-23)13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,22,26)
• InChIKey: PSTKHKCJEFPFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 8-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)-1H-quinolin-4-one
• Synonyms: 8-fluoro-3-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0257177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9129896
• LogD (pH = 7.4): 1.4462243
• Log P: 1.9251108
• Molar Refractivity: 98.4338 cm^3
• Polarizability: 36.257374 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -4.14
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2