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

• ChemBase ID: 635821
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H24N2O4/c1-15-19(13-24-11-10-20(25)21(26)14-24)23-22(27-15)16-6-5-9-18(12-16)28-17-7-3-2-4-8-17/h2-9,12,20-21,25-26H,10-11,13-14H2,1H3/t20-,21-/m0/s1
• InChIKey: QXFQECGEBBTVKI-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.659077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72122973
• LogD (pH = 7.4): 2.126213
• Log P: 2.2903895
• Molar Refractivity: 116.1014 cm^3
• Polarizability: 41.75781 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.22
• LOG S: -3.72
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 5