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

• ChemBase ID: 555168
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: C(=O)(N1C(c2ncccc2)CCCC1)Nc1cc(Cn2ncnc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)Nc1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C20H22N6O/c27-20(26-11-4-2-9-19(26)18-8-1-3-10-22-18)24-17-7-5-6-16(12-17)13-25-15-21-14-23-25/h1,3,5-8,10,12,14-15,19H,2,4,9,11,13H2,(H,24,27)
• InChIKey: PXTREFMUGVECGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2750635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4267178
• LogD (pH = 7.4): 2.4409857
• Log P: 2.4411714
• Molar Refractivity: 115.902 cm^3
• Polarizability: 38.953896 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: 0.88
• LOG S: -1.29
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4