2-{[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl}-8-fluoroquinolin-4-ol

• ChemBase ID: 642653
• Molecular Formular: C18H24FN3O2
• Molecular Mass: 333.4004632
• Monoisotopic Mass: 333.18525524
• SMILES: c12nc(cc(c1cccc2F)O)CN1C[C@H]([C@H](CN(C)C)CC1)O
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)Cc1cc(O)c2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C18H24FN3O2/c1-21(2)9-12-6-7-22(11-17(12)24)10-13-8-16(23)14-4-3-5-15(19)18(14)20-13/h3-5,8,12,17,24H,6-7,9-11H2,1-2H3,(H,20,23)/t12-,17+/m0/s1
• InChIKey: MEPYUYGVQDZLMU-YVEFUNNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl}-8-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-{[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl}-8-fluoroquinolin-4-ol
• Synonyms: 2-({(3S*,4S*)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)-8-fluoroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.076748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1165557
• LogD (pH = 7.4): -0.6216098
• Log P: 1.0480307
• Molar Refractivity: 91.7289 cm^3
• Polarizability: 36.713448 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.6
• LOG S: -1.99
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4