8-fluoro-2-{[(1-methanesulfonylpiperidin-4-yl)amino]methyl}quinolin-4-ol

• ChemBase ID: 641754
• Molecular Formular: C16H20FN3O3S
• Molecular Mass: 353.4117032
• Monoisotopic Mass: 353.12094074
• SMILES: S(=O)(=O)(N1CCC(NCc2nc3c(c(c2)O)cccc3F)CC1)C
• Canonical SMILES: Fc1cccc2c1nc(CNC1CCN(CC1)S(=O)(=O)C)cc2O
• InChI: InChI=1S/C16H20FN3O3S/c1-24(22,23)20-7-5-11(6-8-20)18-10-12-9-15(21)13-3-2-4-14(17)16(13)19-12/h2-4,9,11,18H,5-8,10H2,1H3,(H,19,21)
• InChIKey: CKSPTFJGAMXUAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-{[(1-methanesulfonylpiperidin-4-yl)amino]methyl}quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-{[(1-methanesulfonylpiperidin-4-yl)amino]methyl}quinolin-4-ol
• Synonyms: 8-fluoro-2-({[1-(methylsulfonyl)piperidin-4-yl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.981429
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3317065
• LogD (pH = 7.4): -0.6211252
• Log P: 0.22906575
• Molar Refractivity: 88.2257 cm^3
• Polarizability: 36.22582 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.96
• LOG S: -2.44
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3