1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-methoxyethan-1-one

• ChemBase ID: 337784
• Molecular Formular: C13H19NO3S
• Molecular Mass: 269.35986
• Monoisotopic Mass: 269.10856447
• SMILES: c1([C@H]2[C@@H](CN(C(=O)COC)CC2)O)c(ccs1)C
• Canonical SMILES: COCC(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C13H19NO3S/c1-9-4-6-18-13(9)10-3-5-14(7-11(10)15)12(16)8-17-2/h4,6,10-11,15H,3,5,7-8H2,1-2H3/t10-,11-/m1/s1
• InChIKey: WQVLITQOXWSFQM-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-methoxyethanone
• Synonyms: (3S*,4R*)-1-(methoxyacetyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.362189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94348437
• LogD (pH = 7.4): 0.9434843
• Log P: 0.94348437
• Molar Refractivity: 70.7691 cm^3
• Polarizability: 27.308893 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.08
• LOG S: -2.08
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3