2-[4-(4-benzyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase ID: 551196
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: n1n(cc(n1)Cc1ccccc1)C1CCN(c2c(C(=O)NC)cccn2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)n1nnc(c1)Cc1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-22-21(28)19-8-5-11-23-20(19)26-12-9-18(10-13-26)27-15-17(24-25-27)14-16-6-3-2-4-7-16/h2-8,11,15,18H,9-10,12-14H2,1H3,(H,22,28)
• InChIKey: LXXQXOFUSGBMLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-benzyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-[4-(4-benzyl-1,2,3-triazol-1-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide
• Synonyms: 2-[4-(4-benzyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111594
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.208403
• LogD (pH = 7.4): 2.3527493
• Log P: 2.3549678
• Molar Refractivity: 120.7131 cm^3
• Polarizability: 40.529427 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.65
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5