(2R,4S)-4-hydroxy-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid

• ChemBase ID: 741263
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: N1(C(=O)c2sccc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1cccs1
• InChI: InChI=1S/C11H13NO4S/c13-7-3-4-12(8(6-7)11(15)16)10(14)9-2-1-5-17-9/h1-2,5,7-8,13H,3-4,6H2,(H,15,16)/t7-,8+/m0/s1
• InChIKey: ZASMKOBPIXNNLL-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-4-hydroxy-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-4-hydroxy-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-4-hydroxy-1-(2-thienylcarbonyl)piperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8344119
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4768485
• LogD (pH = 7.4): -3.054122
• Log P: 0.19211881
• Molar Refractivity: 61.3739 cm^3
• Polarizability: 23.451677 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: -0.59
• LOG S: -0.56
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2