(3S,4R)-4-methyl-1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidine-3,4-diol

• ChemBase ID: 599045
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: c1(nnc(o1)CN1C[C@@H]([C@@](CC1)(O)C)O)c1cnccc1
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C14H18N4O3/c1-14(20)4-6-18(8-11(14)19)9-12-16-17-13(21-12)10-3-2-5-15-7-10/h2-3,5,7,11,19-20H,4,6,8-9H2,1H3/t11-,14+/m0/s1
• InChIKey: SNEYDISDXPFXMG-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.479589
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6476338
• LogD (pH = 7.4): -1.4149647
• Log P: -1.3153118
• Molar Refractivity: 87.2576 cm^3
• Polarizability: 29.781986 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.99
• LOG S: 0.54
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 3