(3S,4S)-1-(2-ethoxypyridine-3-carbonyl)piperidine-3,4-diol

• ChemBase ID: 627200
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: C(=O)(N1C[C@@H]([C@H](CC1)O)O)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C13H18N2O4/c1-2-19-12-9(4-3-6-14-12)13(18)15-7-5-10(16)11(17)8-15/h3-4,6,10-11,16-17H,2,5,7-8H2,1H3/t10-,11-/m0/s1
• InChIKey: CXNOLPRKOCSCCI-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-ethoxypyridine-3-carbonyl)piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-(2-ethoxypyridine-3-carbonyl)piperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-[(2-ethoxypyridin-3-yl)carbonyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5251342
• LogD (pH = 7.4): -0.52507603
• Log P: -0.5250751
• Molar Refractivity: 69.1196 cm^3
• Polarizability: 26.421227 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.4
• LOG S: -2.11
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3