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

• ChemBase ID: 391849
• Molecular Formular: C18H24FN3O3
• Molecular Mass: 349.3998632
• Monoisotopic Mass: 349.18016986
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCN(CC1)CCOCCO
• Canonical SMILES: OCCOCCN1CCN(CC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H24FN3O3/c19-16-3-1-2-15-17(24)12-14(20-18(15)16)13-22-6-4-21(5-7-22)8-10-25-11-9-23/h1-3,12,23H,4-11,13H2,(H,20,24)
• InChIKey: JKSOXWANKJCAND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.006604
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9417849
• LogD (pH = 7.4): 0.7015135
• Log P: 1.1029478
• Molar Refractivity: 93.583 cm^3
• Polarizability: 37.412804 Å^3
• Polar Surface Area: 69.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.28
• LOG S: -0.98
• Polar Surface Area: 69.06 Å^2
• Rotatable Bonds: 7