N-{[1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase ID: 494866
• Molecular Formular: C19H22N2O5S2
• Molecular Mass: 422.51838
• Monoisotopic Mass: 422.09701381
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2sccc2)CCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H22N2O5S2/c22-19(18-4-2-10-27-18)20-12-14-3-1-7-21(13-14)28(23,24)15-5-6-16-17(11-15)26-9-8-25-16/h2,4-6,10-11,14H,1,3,7-9,12-13H2,(H,20,22)
• InChIKey: QKQVQOKTTPXWDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• Synonyms: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-piperidinyl]methyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156052
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8389989
• LogD (pH = 7.4): 1.8389989
• Log P: 1.8389989
• Molar Refractivity: 106.0719 cm^3
• Polarizability: 41.432487 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.66
• LOG S: -4.49
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4