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

• ChemBase ID: 618860
• Molecular Formular: C20H21FN4O
• Molecular Mass: 352.4053432
• Monoisotopic Mass: 352.16993953
• SMILES: c12c(nc(cc1O)CN1CCN(Cc3ccncc3)CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H21FN4O/c21-16-1-2-19-18(11-16)20(26)12-17(23-19)14-25-9-7-24(8-10-25)13-15-3-5-22-6-4-15/h1-6,11-12H,7-10,13-14H2,(H,23,26)
• InChIKey: PQUBVRLDZVJCPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.969432
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47018555
• LogD (pH = 7.4): 2.0425713
• Log P: 2.346826
• Molar Refractivity: 98.7029 cm^3
• Polarizability: 39.259686 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -0.55
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4