2-[(3-carbamoylpiperidin-1-yl)sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 359939
• Molecular Formular: C14H19N3O5S2
• Molecular Mass: 373.44776
• Monoisotopic Mass: 373.07661272
• SMILES: c1(S(=O)(=O)N2CC(C(=O)N)CCC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: NC(=O)C1CCCN(C1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H19N3O5S2/c15-12(18)8-2-1-5-17(7-8)24(21,22)14-11(13(19)20)9-3-4-16-6-10(9)23-14/h8,16H,1-7H2,(H2,15,18)(H,19,20)
• InChIKey: ROIKITDZQJVQHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-carbamoylpiperidin-1-yl)sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(3-carbamoylpiperidin-1-ylsulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-{[3-(aminocarbonyl)piperidin-1-yl]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8389764
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.68752
• LogD (pH = 7.4): -2.776118
• Log P: -2.6883297
• Molar Refractivity: 87.923 cm^3
• Polarizability: 34.618885 Å^3
• Polar Surface Area: 129.8 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: -1.0
• LOG S: -2.38
• Polar Surface Area: 129.8 Å^2
• Rotatable Bonds: 3