8-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 525916
• Molecular Formular: C19H22FN3O3
• Molecular Mass: 359.3946832
• Monoisotopic Mass: 359.1645198
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)CC(C)C)C)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1c[nH]c2c(c1=O)cccc2F)C
• InChI: InChI=1S/C19H22FN3O3/c1-11(2)10-22-7-8-23(12(3)18(22)25)19(26)14-9-21-16-13(17(14)24)5-4-6-15(16)20/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,21,24)
• InChIKey: SICXYJROUITTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 8-fluoro-3-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]-1H-quinolin-4-one
• Synonyms: 8-fluoro-3-[(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)carbonyl]-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.011962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.06771
• LogD (pH = 7.4): 1.5930849
• Log P: 2.0802197
• Molar Refractivity: 96.8943 cm^3
• Polarizability: 35.898575 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -4.19
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3