4-(8-fluoroquinoline-2-carbonyl)-1-methylpiperazin-2-one

• ChemBase ID: 719432
• Molecular Formular: C15H14FN3O2
• Molecular Mass: 287.2889632
• Monoisotopic Mass: 287.10700492
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)CC(=O)N(CC1)C
• Canonical SMILES: O=C1CN(CCN1C)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C15H14FN3O2/c1-18-7-8-19(9-13(18)20)15(21)12-6-5-10-3-2-4-11(16)14(10)17-12/h2-6H,7-9H2,1H3
• InChIKey: RVXLNYWNHNJEID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(8-fluoroquinoline-2-carbonyl)-1-methylpiperazin-2-one
• IUPAC Traditional name: 4-(8-fluoroquinoline-2-carbonyl)-1-methylpiperazin-2-one
• Synonyms: 4-[(8-fluoro-2-quinolinyl)carbonyl]-1-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.48333
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.904313
• LogD (pH = 7.4): 0.904313
• Log P: 0.904313
• Molar Refractivity: 74.4267 cm^3
• Polarizability: 29.149933 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.73
• LOG S: -1.15
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 1