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

• ChemBase ID: 503116
• Molecular Formular: C16H24N2O5S2
• Molecular Mass: 388.50216
• Monoisotopic Mass: 388.11266388
• SMILES: c1(S(=O)(=O)N2CC(OCCC)CCC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCCOC1CCCN(C1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C16H24N2O5S2/c1-2-8-23-11-4-3-7-18(10-11)25(21,22)16-14(15(19)20)12-5-6-17-9-13(12)24-16/h11,17H,2-10H2,1H3,(H,19,20)
• InChIKey: IYQHQQTWLCFALY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.838949
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8116755
• LogD (pH = 7.4): -0.90032405
• Log P: -0.8124844
• Molar Refractivity: 95.4002 cm^3
• Polarizability: 37.702477 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.0
• LOG S: -2.89
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5