N-(4-methanesulfonylphenyl)-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

• ChemBase ID: 645398
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N2CCC(n3cnnc3)CC2)cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H19N5O3S/c1-24(22,23)14-4-2-12(3-5-14)18-15(21)19-8-6-13(7-9-19)20-10-16-17-11-20/h2-5,10-11,13H,6-9H2,1H3,(H,18,21)
• InChIKey: BVVHKEDETJMMCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methanesulfonylphenyl)-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-methanesulfonylphenyl)-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide
• Synonyms: N-[4-(methylsulfonyl)phenyl]-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.7
• LOG S: -2.46
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 92.9834 cm^3
• Polarizability: 34.566437 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.569886
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.88055354
• LogD (pH = 7.4): -0.8802979
• Log P: -0.8802918