3-{1-[benzyl(methyl)sulfamoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 792043
• Molecular Formular: C20H24N2O4S
• Molecular Mass: 388.48056
• Monoisotopic Mass: 388.14567826
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)N(Cc1ccccc1)C
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H24N2O4S/c1-21(14-16-7-3-2-4-8-16)27(25,26)22-12-6-11-19(15-22)17-9-5-10-18(13-17)20(23)24/h2-5,7-10,13,19H,6,11-12,14-15H2,1H3,(H,23,24)
• InChIKey: KJUCMAIHCZXBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[benzyl(methyl)sulfamoyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[benzyl(methyl)sulfamoyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-(1-{[benzyl(methyl)amino]sulfonyl}piperidin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.164384
• LogD (pH = 7.4): -0.5005176
• Log P: 2.6345992
• Molar Refractivity: 105.0058 cm^3
• Polarizability: 41.247547 Å^3
• Polar Surface Area: 77.92 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: 2.57
• LOG S: -4.23
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4