1-{5-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 364192
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C13H17NO4S/c1-8(15)9-3-4-10(19-9)12(17)14-6-5-13(2,18)11(16)7-14/h3-4,11,16,18H,5-7H2,1-2H3/t11-,13+/m0/s1
• InChIKey: NBBGQVHNCVLLPJ-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(5-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.44066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21745189
• LogD (pH = 7.4): -0.21745226
• Log P: -0.21745187
• Molar Refractivity: 71.4662 cm^3
• Polarizability: 27.25771 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: -0.23
• LOG S: -1.07
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2