2-{1-[(4-fluorophenyl)methyl]-4-(8-methoxyquinolin-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 784027
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: n1c(N2CC(N(Cc3ccc(F)cc3)CC2)CCO)ccc2c1c(OC)ccc2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)c1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C23H26FN3O2/c1-29-21-4-2-3-18-7-10-22(25-23(18)21)27-13-12-26(20(16-27)11-14-28)15-17-5-8-19(24)9-6-17/h2-10,20,28H,11-16H2,1H3
• InChIKey: WOLGQJKAXXUTAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-fluorophenyl)methyl]-4-(8-methoxyquinolin-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-fluorophenyl)methyl]-4-(8-methoxyquinolin-2-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-(4-fluorobenzyl)-4-(8-methoxy-2-quinolinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8828288
• LogD (pH = 7.4): 3.4969475
• Log P: 3.81965
• Molar Refractivity: 112.8916 cm^3
• Polarizability: 44.14799 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -2.63
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6