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

• ChemBase ID: 322755
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: c1(n(cnn1)C)CN1CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nncn1C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H24N6O2/c1-26-15-23-25-20(26)14-27-11-5-6-16(13-27)21(28)24-18-8-2-3-9-19(18)29-17-7-4-10-22-12-17/h2-4,7-10,12,15-16H,5-6,11,13-14H2,1H3,(H,24,28)
• InChIKey: IBFRIGDTDYUOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.217632
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.33247405
• LogD (pH = 7.4): 0.970377
• Log P: 1.0784981
• Molar Refractivity: 112.5845 cm^3
• Polarizability: 41.938427 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.84
• LOG S: -2.78
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6