3-(1H-imidazol-2-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase ID: 664745
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: C(=O)(N1CC(c2ncc[nH]2)CCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1CCCC(C1)c1[nH]ccn1
• InChI: InChI=1S/C17H18N6O/c24-17(14-6-2-1-5-13(14)16-20-11-21-22-16)23-9-3-4-12(10-23)15-18-7-8-19-15/h1-2,5-8,11-12H,3-4,9-10H2,(H,18,19)(H,20,21,22)
• InChIKey: FIXZDDIXAQPRJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• Synonyms: 3-(1H-imidazol-2-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.825593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.82894266
• LogD (pH = 7.4): 1.5685664
• Log P: 1.627954
• Molar Refractivity: 102.2401 cm^3
• Polarizability: 34.25616 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.67
• LOG S: -2.29
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3