N-{[1-(2-phenoxyacetyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 478095
• Molecular Formular: C18H22N2O4S2
• Molecular Mass: 394.50828
• Monoisotopic Mass: 394.10209919
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)COc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)COc1ccccc1
• InChI: InChI=1S/C18H22N2O4S2/c21-17(14-24-16-7-2-1-3-8-16)20-10-4-6-15(13-20)12-19-26(22,23)18-9-5-11-25-18/h1-3,5,7-9,11,15,19H,4,6,10,12-14H2
• InChIKey: YBRXNYJFYGJLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-phenoxyacetyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-{[1-(2-phenoxyacetyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• Synonyms: N-{[1-(2-phenoxyacetyl)-3-piperidinyl]methyl}-2-thiophenesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -3.42

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.798524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0219586
• LogD (pH = 7.4): 2.0071151
• Log P: 2.0221522
• Molar Refractivity: 99.7819 cm^3
• Polarizability: 39.822975 Å^3
• Polar Surface Area: 75.71 Å^2