(3S,4S)-1-[(E)-2-phenylethenesulfonyl]piperidine-3,4-diol

• ChemBase ID: 362025
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](CC1)O)O)/C=C/c1ccccc1
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C13H17NO4S/c15-12-6-8-14(10-13(12)16)19(17,18)9-7-11-4-2-1-3-5-11/h1-5,7,9,12-13,15-16H,6,8,10H2/b9-7+/t12-,13-/m0/s1
• InChIKey: QTWHIEOZSVMQDS-VOWYIILJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(E)-2-phenylethenesulfonyl]piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-[(E)-2-phenylethenesulfonyl]piperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-{[(E)-2-phenylvinyl]sulfonyl}piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.623765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.124645635
• LogD (pH = 7.4): -0.12464589
• Log P: -0.124645635
• Molar Refractivity: 72.6072 cm^3
• Polarizability: 28.902493 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -1.57
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2