4-oxo-4-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}butane-1-sulfonamide

• ChemBase ID: 451855
• Molecular Formular: C15H24N2O3S2
• Molecular Mass: 344.49266
• Monoisotopic Mass: 344.12283464
• SMILES: S(=O)(=O)(N)CCCC(=O)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H24N2O3S2/c16-22(19,20)12-4-7-15(18)17-10-2-1-5-13(17)8-9-14-6-3-11-21-14/h3,6,11,13H,1-2,4-5,7-10,12H2,(H2,16,19,20)
• InChIKey: JTUGEVYOUPMABP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}butane-1-sulfonamide
• IUPAC Traditional name: 4-oxo-4-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}butane-1-sulfonamide
• Synonyms: 4-oxo-4-{2-[2-(2-thienyl)ethyl]-1-piperidinyl}-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5417234
• LogD (pH = 7.4): 1.5417048
• Log P: 1.5417241
• Molar Refractivity: 88.17 cm^3
• Polarizability: 35.08066 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -3.37
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 7