4-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-1-phenylpiperazin-2-one

• ChemBase ID: 373129
• Molecular Formular: C20H16FN3O3
• Molecular Mass: 365.3577432
• Monoisotopic Mass: 365.11756961
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccccc2)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: Fc1ccc2c(c1)c(O)c(cn2)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C20H16FN3O3/c21-13-6-7-17-15(10-13)19(26)16(11-22-17)20(27)23-8-9-24(18(25)12-23)14-4-2-1-3-5-14/h1-7,10-11H,8-9,12H2,(H,22,26)
• InChIKey: WFOJSKOLDONRRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-1-phenylpiperazin-2-one
• Synonyms: 4-[(6-fluoro-4-hydroxy-3-quinolinyl)carbonyl]-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.851216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.522653
• LogD (pH = 7.4): 2.5080783
• Log P: 2.5228558
• Molar Refractivity: 96.5572 cm^3
• Polarizability: 37.478447 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.34
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2