6-fluoro-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 645930
• Molecular Formular: C19H19FN4O
• Molecular Mass: 338.3787632
• Monoisotopic Mass: 338.15428947
• SMILES: c12c(nc(cc1O)CN1CCN(c3ncccc3)CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H19FN4O/c20-14-4-5-17-16(11-14)18(25)12-15(22-17)13-23-7-9-24(10-8-23)19-3-1-2-6-21-19/h1-6,11-12H,7-10,13H2,(H,22,25)
• InChIKey: CLPYCENZDVWWDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}quinolin-4-ol
• Synonyms: 6-fluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.942313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1124403
• LogD (pH = 7.4): 3.077794
• Log P: 3.1079307
• Molar Refractivity: 94.9023 cm^3
• Polarizability: 37.030926 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -2.96
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3