(3S,4S)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3,4-diol

• ChemBase ID: 795603
• Molecular Formular: C16H17ClN2O4
• Molecular Mass: 336.77018
• Monoisotopic Mass: 336.08768471
• SMILES: c1(c(noc1C)c1c(Cl)cccc1)C(=O)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1c(C)onc1c1ccccc1Cl
• InChI: InChI=1S/C16H17ClN2O4/c1-9-14(16(22)19-7-6-12(20)13(21)8-19)15(18-23-9)10-4-2-3-5-11(10)17/h2-5,12-13,20-21H,6-8H2,1H3/t12-,13-/m0/s1
• InChIKey: QQVOOAPZBSKPLX-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 2
• Log P: -0.62
• LOG S: -2.44

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.645953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1002297
• LogD (pH = 7.4): 1.10023
• Log P: 1.1002302
• Molar Refractivity: 85.9119 cm^3
• Polarizability: 33.519985 Å^3
• Polar Surface Area: 86.8 Å^2