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

• ChemBase ID: 442258
• Molecular Formular: C14H20N2O5S2
• Molecular Mass: 360.449
• Monoisotopic Mass: 360.08136375
• SMILES: c1(S(=O)(=O)N2CC(CO)CCC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OCC1CCCN(C1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H20N2O5S2/c17-8-9-2-1-5-16(7-9)23(20,21)14-12(13(18)19)10-3-4-15-6-11(10)22-14/h9,15,17H,1-8H2,(H,18,19)
• InChIKey: LLELDOXVRZJBKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.838969
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.2893786
• LogD (pH = 7.4): -2.377966
• Log P: -2.2901883
• Molar Refractivity: 86.3164 cm^3
• Polarizability: 33.98885 Å^3
• Polar Surface Area: 106.94 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: -0.39
• LOG S: -1.5
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 3