2-(3-benzoylpiperidine-1-carbonyl)thiophene-3-sulfonamide

• ChemBase ID: 575665
• Molecular Formular: C17H18N2O4S2
• Molecular Mass: 378.46582
• Monoisotopic Mass: 378.07079907
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1)C1CCCN(C1)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C17H18N2O4S2/c18-25(22,23)14-8-10-24-16(14)17(21)19-9-4-7-13(11-19)15(20)12-5-2-1-3-6-12/h1-3,5-6,8,10,13H,4,7,9,11H2,(H2,18,22,23)
• InChIKey: MSUVQOUGSWLFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzoylpiperidine-1-carbonyl)thiophene-3-sulfonamide
• IUPAC Traditional name: 2-(3-benzoylpiperidine-1-carbonyl)thiophene-3-sulfonamide
• Synonyms: 2-[(3-benzoyl-1-piperidinyl)carbonyl]-3-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.990959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7732834
• LogD (pH = 7.4): 1.7636778
• Log P: 1.7734076
• Molar Refractivity: 96.0226 cm^3
• Polarizability: 37.177452 Å^3
• Polar Surface Area: 97.54 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: 0.79
• LOG S: -2.63
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 4