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

• ChemBase ID: 690309
• Molecular Formular: C14H20N2O5S2
• Molecular Mass: 360.449
• Monoisotopic Mass: 360.08136375
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H20N2O5S2/c17-8-9-3-1-2-6-16(9)23(20,21)14-12(13(18)19)10-4-5-15-7-11(10)22-14/h9,15,17H,1-8H2,(H,18,19)
• InChIKey: ODOGYSSHSIFVDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8388972
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8895625
• LogD (pH = 7.4): -1.9783098
• Log P: -1.8903701
• Molar Refractivity: 85.9774 cm^3
• Polarizability: 33.988842 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: -0.17
• LOG S: -1.68
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 3