8-fluoro-2-{[2-(hydroxymethyl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 456276
• Molecular Formular: C16H19FN2O2
• Molecular Mass: 290.3326632
• Monoisotopic Mass: 290.14305608
• SMILES: c12nc(cc(c1cccc2F)O)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H19FN2O2/c17-14-6-3-5-13-15(21)8-11(18-16(13)14)9-19-7-2-1-4-12(19)10-20/h3,5-6,8,12,20H,1-2,4,7,9-10H2,(H,18,21)
• InChIKey: RTYAXPHKGHXUAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-{[2-(hydroxymethyl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-{[2-(hydroxymethyl)piperidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 8-fluoro-2-{[2-(hydroxymethyl)piperidin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9728
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.90726984
• LogD (pH = 7.4): 2.112362
• Log P: 2.2129369
• Molar Refractivity: 78.3016 cm^3
• Polarizability: 31.503788 Å^3
• Polar Surface Area: 56.59 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: 2.9
• LOG S: -2.79
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3