N-(2-ethylphenyl)-4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 431273
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: n1nc(cn1C1CCN(C(=O)Nc2c(CC)cccc2)CC1)c1ncccc1
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCC(CC1)n1nnc(c1)c1ccccn1
• InChI: InChI=1S/C21H24N6O/c1-2-16-7-3-4-8-18(16)23-21(28)26-13-10-17(11-14-26)27-15-20(24-25-27)19-9-5-6-12-22-19/h3-9,12,15,17H,2,10-11,13-14H2,1H3,(H,23,28)
• InChIKey: ZQKGHBKLYYNGTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-ethylphenyl)-4-[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-(2-ethylphenyl)-4-[4-(2-pyridinyl)-1H-1,2,3-triazol-1-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.536225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3408663
• LogD (pH = 7.4): 3.3408728
• Log P: 3.340873
• Molar Refractivity: 120.05 cm^3
• Polarizability: 42.179577 Å^3
• Polar Surface Area: 75.94 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: 1.45
• LOG S: -3.18
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4