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

• ChemBase ID: 750320
• Molecular Formular: C14H20N2O4S2
• Molecular Mass: 344.4496
• Monoisotopic Mass: 344.08644913
• SMILES: c1(S(=O)(=O)N2CC(CCC2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC1CCCN(C1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H20N2O4S2/c1-9-3-2-6-16(8-9)22(19,20)14-12(13(17)18)10-4-5-15-7-11(10)21-14/h9,15H,2-8H2,1H3,(H,17,18)
• InChIKey: OOTGPAPFAISZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.77
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 2
• Log P: 1.24

JChem

• Molar Refractivity: 84.4865 cm^3
• Polarizability: 33.309486 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.8389697
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8942568
• LogD (pH = 7.4): -0.98284155
• Log P: -0.89506644