1-ethyl-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 367576
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)C1(CN(CCC1)CC)C)N
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H27N3O3S/c1-3-20-12-4-10-17(2,13-20)16(21)19-11-9-14-5-7-15(8-6-14)24(18,22)23/h5-8H,3-4,9-13H2,1-2H3,(H,19,21)(H2,18,22,23)
• InChIKey: SKHDXYFQFFSUFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-1-ethyl-3-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.350324
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0616736
• LogD (pH = 7.4): -0.9515916
• Log P: 1.0045428
• Molar Refractivity: 95.71 cm^3
• Polarizability: 37.87119 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.58
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6