N-ethyl-N-methyl-4-[(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-sulfonamide

• ChemBase ID: 536998
• Molecular Formular: C17H25N5O3S
• Molecular Mass: 379.4771
• Monoisotopic Mass: 379.16781069
• SMILES: S(=O)(=O)(N1CCC(Cc2n(c(=O)[nH]n2)c2ccccc2)CC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C17H25N5O3S/c1-3-20(2)26(24,25)21-11-9-14(10-12-21)13-16-18-19-17(23)22(16)15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H,19,23)
• InChIKey: SERWKHXVAVREKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-methyl-4-[(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-sulfonamide
• IUPAC Traditional name: N-ethyl-N-methyl-4-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-sulfonamide
• Synonyms: N-ethyl-N-methyl-4-[(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640213
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0670121
• LogD (pH = 7.4): 1.0647392
• Log P: 1.0670422
• Molar Refractivity: 99.3302 cm^3
• Polarizability: 39.06195 Å^3
• Polar Surface Area: 85.32 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: -0.39
• LOG S: -2.94
• Polar Surface Area: 91.3 Å^2
• Rotatable Bonds: 4