8-fluoro-2-{[(oxan-3-ylmethyl)amino]methyl}quinolin-4-ol

• ChemBase ID: 720290
• Molecular Formular: C16H19FN2O2
• Molecular Mass: 290.3326632
• Monoisotopic Mass: 290.14305608
• SMILES: c12c(c(cc(n1)CNCC1COCCC1)O)cccc2F
• Canonical SMILES: Fc1cccc2c1nc(CNCC1CCCOC1)cc2O
• InChI: InChI=1S/C16H19FN2O2/c17-14-5-1-4-13-15(20)7-12(19-16(13)14)9-18-8-11-3-2-6-21-10-11/h1,4-5,7,11,18H,2-3,6,8-10H2,(H,19,20)
• InChIKey: QEOZOSXVZNKRMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-{[(oxan-3-ylmethyl)amino]methyl}quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-{[(oxan-3-ylmethyl)amino]methyl}quinolin-4-ol
• Synonyms: 8-fluoro-2-{[(tetrahydro-2H-pyran-3-ylmethyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.986345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7082176
• LogD (pH = 7.4): 0.97362113
• Log P: 1.9169166
• Molar Refractivity: 78.0971 cm^3
• Polarizability: 31.576221 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -2.23
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 4