N-[(1-methanesulfonylpiperidin-3-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase ID: 501395
• Molecular Formular: C15H20N6O3S
• Molecular Mass: 364.4227
• Monoisotopic Mass: 364.13175953
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2nc(n3cnnc3)ccc2)CCC1)C
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N6O3S/c1-25(23,24)21-7-3-4-12(9-21)8-16-15(22)13-5-2-6-14(19-13)20-10-17-18-11-20/h2,5-6,10-12H,3-4,7-9H2,1H3,(H,16,22)
• InChIKey: QEOZFNUSSRGSLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• Synonyms: N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9827
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1362947
• LogD (pH = 7.4): -1.1361941
• Log P: -1.1361928
• Molar Refractivity: 104.0248 cm^3
• Polarizability: 35.39815 Å^3
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.78
• LOG S: -2.5
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 4