(3S,4S)-1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol

• ChemBase ID: 424749
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: n1c(oc(c1CN1C[C@@H]([C@H](CC1)O)O)C)c1occc1
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C14H18N2O4/c1-9-10(7-16-5-4-11(17)12(18)8-16)15-14(20-9)13-3-2-6-19-13/h2-3,6,11-12,17-18H,4-5,7-8H2,1H3/t11-,12-/m0/s1
• InChIKey: BBFPKGNEHOISTJ-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.659076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5196843
• LogD (pH = 7.4): -0.25840056
• Log P: -0.14965102
• Molar Refractivity: 82.2515 cm^3
• Polarizability: 28.353254 Å^3
• Polar Surface Area: 82.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.23
• LOG S: -0.03
• Polar Surface Area: 82.87 Å^2
• Rotatable Bonds: 3