N-(4-{[(3S,4S)-3,4-dihydroxypiperidin-1-yl]sulfonyl}phenyl)acetamide

• ChemBase ID: 452892
• Molecular Formular: C13H18N2O5S
• Molecular Mass: 314.35742
• Monoisotopic Mass: 314.09364269
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](CC1)O)O)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C13H18N2O5S/c1-9(16)14-10-2-4-11(5-3-10)21(19,20)15-7-6-12(17)13(18)8-15/h2-5,12-13,17-18H,6-8H2,1H3,(H,14,16)/t12-,13-/m0/s1
• InChIKey: VKWXBRNQFCMVLH-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(3S,4S)-3,4-dihydroxypiperidin-1-yl]sulfonyl}phenyl)acetamide
• IUPAC Traditional name: N-{4-[(3S,4S)-3,4-dihydroxypiperidin-1-ylsulfonyl]phenyl}acetamide
• Synonyms: N-(4-{[(3S*,4S*)-3,4-dihydroxypiperidin-1-yl]sulfonyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.243882
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.107896
• LogD (pH = 7.4): -1.1078966
• Log P: -1.107896
• Molar Refractivity: 77.6937 cm^3
• Polarizability: 30.316683 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.05
• LOG S: -2.85
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 2