8-fluoro-2-{[methyl(piperidin-4-yl)amino]methyl}quinolin-4-ol

• ChemBase ID: 570269
• Molecular Formular: C16H20FN3O
• Molecular Mass: 289.3479032
• Monoisotopic Mass: 289.1590405
• SMILES: c12nc(cc(c1cccc2F)O)CN(C1CCNCC1)C
• Canonical SMILES: CN(C1CCNCC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H20FN3O/c1-20(12-5-7-18-8-6-12)10-11-9-15(21)13-3-2-4-14(17)16(13)19-11/h2-4,9,12,18H,5-8,10H2,1H3,(H,19,21)
• InChIKey: RLKFESHZHMVZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-{[methyl(piperidin-4-yl)amino]methyl}quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-{[methyl(piperidin-4-yl)amino]methyl}quinolin-4-ol
• Synonyms: 8-fluoro-2-{[methyl(piperidin-4-yl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.725841
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.462163
• LogD (pH = 7.4): -0.9794325
• Log P: 1.0118217
• Molar Refractivity: 80.3535 cm^3
• Polarizability: 32.413036 Å^3
• Polar Surface Area: 48.39 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: 2.52
• LOG S: -2.46
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 3