(3S,4S)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-3,4-diol

• ChemBase ID: 713948
• Molecular Formular: C16H17FN2O5
• Molecular Mass: 336.3149832
• Monoisotopic Mass: 336.11214987
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C16H17FN2O5/c17-10-2-1-3-11(6-10)23-9-15-18-12(8-24-15)16(22)19-5-4-13(20)14(21)7-19/h1-3,6,8,13-14,20-21H,4-5,7,9H2/t13-,14-/m0/s1
• InChIKey: HFMDZVXUZIVCIM-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645902
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.009415098
• LogD (pH = 7.4): 0.009414857
• Log P: 0.009415104
• Molar Refractivity: 80.7078 cm^3
• Polarizability: 30.84981 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.42
• LOG S: -1.75
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 4