4-hydroxy-1-{[5-(methylcarbamoyl)thiophen-3-yl]sulfonyl}piperidine-4-carboxylic acid

• ChemBase ID: 555675
• Molecular Formular: C12H16N2O6S2
• Molecular Mass: 348.39524
• Monoisotopic Mass: 348.04497824
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C12H16N2O6S2/c1-13-10(15)9-6-8(7-21-9)22(19,20)14-4-2-12(18,3-5-14)11(16)17/h6-7,18H,2-5H2,1H3,(H,13,15)(H,16,17)
• InChIKey: DZNKRXLBATZPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-{[5-(methylcarbamoyl)thiophen-3-yl]sulfonyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-[5-(methylcarbamoyl)thiophen-3-ylsulfonyl]piperidine-4-carboxylic acid
• Synonyms: 4-hydroxy-1-({5-[(methylamino)carbonyl]-3-thienyl}sulfonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9826107
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.4403849
• LogD (pH = 7.4): -4.438606
• Log P: -0.9619835
• Molar Refractivity: 78.723 cm^3
• Polarizability: 30.756737 Å^3
• Polar Surface Area: 124.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.65
• LOG S: -2.5
• Polar Surface Area: 124.01 Å^2
• Rotatable Bonds: 3