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

• ChemBase ID: 486917
• Molecular Formular: C18H18FN5O
• Molecular Mass: 339.3668232
• Monoisotopic Mass: 339.14953844
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: Fc1cccc2c1nc(CN1CCN(CC1)c1cnccn1)cc2O
• InChI: InChI=1S/C18H18FN5O/c19-15-3-1-2-14-16(25)10-13(22-18(14)15)12-23-6-8-24(9-7-23)17-11-20-4-5-21-17/h1-5,10-11H,6-9,12H2,(H,22,25)
• InChIKey: ZFYDRACCCVOBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.96609
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5635846
• LogD (pH = 7.4): 1.8826637
• Log P: 1.8902582
• Molar Refractivity: 92.7454 cm^3
• Polarizability: 36.145332 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.14
• LOG S: -2.49
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3