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

• ChemBase ID: 640632
• Molecular Formular: C15H20N6O3S
• Molecular Mass: 364.4227
• Monoisotopic Mass: 364.13175953
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2cc(n3cnnc3)ncc2)CCC1)C
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N6O3S/c1-25(23,24)21-6-2-3-12(9-21)8-17-15(22)13-4-5-16-14(7-13)20-10-18-19-11-20/h4-5,7,10-12H,2-3,6,8-9H2,1H3,(H,17,22)
• InChIKey: ROSBHQKUKILHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.550177
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5223774
• LogD (pH = 7.4): -1.5220474
• Log P: -1.5220431
• Molar Refractivity: 104.3968 cm^3
• Polarizability: 35.393314 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: -0.96
• LOG S: -2.35
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 4