1-(4-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 524287
• Molecular Formular: C13H19NO3S
• Molecular Mass: 269.35986
• Monoisotopic Mass: 269.10856447
• SMILES: c1(scc(c1)CN1C[C@@H]([C@](CC1)(O)C)O)C(=O)C
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C13H19NO3S/c1-9(15)11-5-10(8-18-11)6-14-4-3-13(2,17)12(16)7-14/h5,8,12,16-17H,3-4,6-7H2,1-2H3/t12-,13-/m0/s1
• InChIKey: HHLSJBKGYAXBRI-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.464033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9649892
• LogD (pH = 7.4): 0.20826913
• Log P: 0.29351306
• Molar Refractivity: 71.353 cm^3
• Polarizability: 27.689577 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.05
• LOG S: -0.11
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3