(3S,4S)-1-(4-methoxy-3-methylbenzenesulfonyl)piperidine-3,4-diol

• ChemBase ID: 864484
• Molecular Formular: C13H19NO5S
• Molecular Mass: 301.35866
• Monoisotopic Mass: 301.09839371
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](CC1)O)O)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)S(=O)(=O)N1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C13H19NO5S/c1-9-7-10(3-4-13(9)19-2)20(17,18)14-6-5-11(15)12(16)8-14/h3-4,7,11-12,15-16H,5-6,8H2,1-2H3/t11-,12-/m0/s1
• InChIKey: XZPNFDNASQZWPY-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(4-methoxy-3-methylbenzenesulfonyl)piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-(4-methoxy-3-methylbenzenesulfonyl)piperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-[(4-methoxy-3-methylphenyl)sulfonyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.623745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.010143749
• LogD (pH = 7.4): 0.010143493
• Log P: 0.010143752
• Molar Refractivity: 74.3351 cm^3
• Polarizability: 29.68805 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.46
• LOG S: -2.65
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2