6-fluoro-2-{[(oxan-4-yl)amino]methyl}quinolin-4-ol

• ChemBase ID: 489658
• Molecular Formular: C15H17FN2O2
• Molecular Mass: 276.3060832
• Monoisotopic Mass: 276.12740601
• SMILES: c12c(nc(cc1O)CNC1CCOCC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNC1CCOCC1
• InChI: InChI=1S/C15H17FN2O2/c16-10-1-2-14-13(7-10)15(19)8-12(18-14)9-17-11-3-5-20-6-4-11/h1-2,7-8,11,17H,3-6,9H2,(H,18,19)
• InChIKey: URJOVYIONFXGRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-{[(oxan-4-yl)amino]methyl}quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-[(oxan-4-ylamino)methyl]quinolin-4-ol
• Synonyms: 6-fluoro-2-[(tetrahydro-2H-pyran-4-ylamino)methyl]quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.958325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1480554
• LogD (pH = 7.4): 0.5549048
• Log P: 1.4314874
• Molar Refractivity: 73.3779 cm^3
• Polarizability: 29.729504 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -1.91
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 3