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

• ChemBase ID: 520781
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C22H24FN3O2/c1-28-21-8-3-2-5-16(21)14-25-9-11-26(12-10-25)15-17-13-20(27)18-6-4-7-19(23)22(18)24-17/h2-8,13H,9-12,14-15H2,1H3,(H,24,27)
• InChIKey: QCYNPDFCFJZDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.991214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5647388
• LogD (pH = 7.4): 3.1197505
• Log P: 3.4068272
• Molar Refractivity: 107.323 cm^3
• Polarizability: 42.683804 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -3.28
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 5