2-{4-[(6-fluoroquinolin-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 377742
• Molecular Formular: C20H28FN3O
• Molecular Mass: 345.4542232
• Monoisotopic Mass: 345.22164075
• SMILES: N1(C(CN(Cc2nc3c(cc(cc3)F)cc2)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C20H28FN3O/c1-15(2)12-24-9-8-23(14-19(24)7-10-25)13-18-5-3-16-11-17(21)4-6-20(16)22-18/h3-6,11,15,19,25H,7-10,12-14H2,1-2H3
• InChIKey: OEMNORAJYIFWQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(6-fluoroquinolin-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(6-fluoroquinolin-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• Synonyms: 2-{4-[(6-fluoro-2-quinolinyl)methyl]-1-isobutyl-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3448013
• LogD (pH = 7.4): 1.2822123
• Log P: 2.8175187
• Molar Refractivity: 98.8384 cm^3
• Polarizability: 39.798504 Å^3
• Polar Surface Area: 39.6 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: 3.64
• LOG S: -1.98
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5