N-{[1-(4-methylbenzenesulfonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase ID: 520761
• Molecular Formular: C18H22N2O3S2
• Molecular Mass: 378.50888
• Monoisotopic Mass: 378.10718457
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2sccc2)CCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C18H22N2O3S2/c1-14-6-8-16(9-7-14)25(22,23)20-10-2-4-15(13-20)12-19-18(21)17-5-3-11-24-17/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,19,21)
• InChIKey: MNCHAXPWTZASAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-methylbenzenesulfonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: N-{[1-(4-methylbenzenesulfonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• Synonyms: N-({1-[(4-methylphenyl)sulfonyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8392878
• LogD (pH = 7.4): 2.8392878
• Log P: 2.8392878
• Molar Refractivity: 100.1557 cm^3
• Polarizability: 38.815697 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -4.96
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4