8-fluoro-2-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}quinoline

• ChemBase ID: 660393
• Molecular Formular: C22H24FN3O
• Molecular Mass: 365.4438632
• Monoisotopic Mass: 365.19034062
• SMILES: n1c2c(F)cccc2ccc1CN1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: Fc1cccc2c1nc(cc2)CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C22H24FN3O/c23-21-8-4-5-18-9-10-19(24-22(18)21)17-26-13-11-25(12-14-26)15-16-27-20-6-2-1-3-7-20/h1-10H,11-17H2
• InChIKey: KBZSUNPWOIMBEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}quinoline
• IUPAC Traditional name: 8-fluoro-2-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}quinoline
• Synonyms: 8-fluoro-2-{[4-(2-phenoxyethyl)-1-piperazinyl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6874495
• LogD (pH = 7.4): 3.3666146
• Log P: 3.7876403
• Molar Refractivity: 104.8185 cm^3
• Polarizability: 42.103687 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.71
• LOG S: -3.17
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6