6-fluoro-2-[(4-methanesulfonylpiperazin-1-yl)methyl]quinolin-4-ol

• ChemBase ID: 687862
• Molecular Formular: C15H18FN3O3S
• Molecular Mass: 339.3851232
• Monoisotopic Mass: 339.10529067
• SMILES: S(=O)(=O)(N1CCN(Cc2nc3c(c(c2)O)cc(cc3)F)CC1)C
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H18FN3O3S/c1-23(21,22)19-6-4-18(5-7-19)10-12-9-15(20)13-8-11(16)2-3-14(13)17-12/h2-3,8-9H,4-7,10H2,1H3,(H,17,20)
• InChIKey: WOMBVOHDTHWPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-[(4-methanesulfonylpiperazin-1-yl)methyl]quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-[(4-methanesulfonylpiperazin-1-yl)methyl]quinolin-4-ol
• Synonyms: 6-fluoro-2-{[4-(methylsulfonyl)piperazin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.940358
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.487676
• LogD (pH = 7.4): 0.55965066
• Log P: 0.5619585
• Molar Refractivity: 84.1194 cm^3
• Polarizability: 34.385605 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -2.0
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2