6-fluoro-2-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 844482
• Molecular Formular: C16H19FN2O3
• Molecular Mass: 306.3320632
• Monoisotopic Mass: 306.1379707
• SMILES: c12c(nc(cc1O)CN1CC(O)(CO)CCC1)ccc(c2)F
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C16H19FN2O3/c17-11-2-3-14-13(6-11)15(21)7-12(18-14)8-19-5-1-4-16(22,9-19)10-20/h2-3,6-7,20,22H,1,4-5,8-10H2,(H,18,21)
• InChIKey: MSFZHRNTOUBYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 6-fluoro-2-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.948989
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3663825
• LogD (pH = 7.4): 0.8866767
• Log P: 1.002035
• Molar Refractivity: 79.8825 cm^3
• Polarizability: 32.13036 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.02
• LOG S: -1.3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3