6-fluoro-2-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 556884
• Molecular Formular: C19H21FN4O2
• Molecular Mass: 356.3940432
• Monoisotopic Mass: 356.16485415
• SMILES: c12c(nc(cc1O)CN1CCC(Cn3cncc3)(CC1)O)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H21FN4O2/c20-14-1-2-17-16(9-14)18(25)10-15(22-17)11-23-6-3-19(26,4-7-23)12-24-8-5-21-13-24/h1-2,5,8-10,13,26H,3-4,6-7,11-12H2,(H,22,25)
• InChIKey: JUOROWPGJNWHLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-{[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 6-fluoro-2-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.958094
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6723118
• LogD (pH = 7.4): 0.9429559
• Log P: 1.1416609
• Molar Refractivity: 95.7515 cm^3
• Polarizability: 37.83253 Å^3
• Polar Surface Area: 74.41 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: 1.07
• LOG S: -1.7
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 4