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

• ChemBase ID: 333866
• Molecular Formular: C17H22FN3O
• Molecular Mass: 303.3744832
• Monoisotopic Mass: 303.17469056
• SMILES: n1c2c(cc(cc2)F)ccc1CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H22FN3O/c1-20-7-8-21(12-16(20)6-9-22)11-15-4-2-13-10-14(18)3-5-17(13)19-15/h2-5,10,16,22H,6-9,11-12H2,1H3
• InChIKey: CZKBJSXLIMPTMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96527123
• LogD (pH = 7.4): 0.80585426
• Log P: 1.5732155
• Molar Refractivity: 85.0942 cm^3
• Polarizability: 34.26624 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -1.14
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4