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

• ChemBase ID: 330769
• Molecular Formular: C13H18N2O4S2
• Molecular Mass: 330.42302
• Monoisotopic Mass: 330.07079907
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C13H18N2O4S2/c16-12(17)11-9-4-5-14-8-10(9)20-13(11)21(18,19)15-6-2-1-3-7-15/h14H,1-8H2,(H,16,17)
• InChIKey: QOMIBGJUOJDLLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.838972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2592297
• LogD (pH = 7.4): -1.3478072
• Log P: -1.2600394
• Molar Refractivity: 80.0149 cm^3
• Polarizability: 31.485678 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.74
• LOG S: -2.24
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2