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

• ChemBase ID: 563889
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H18N6O/c24-17(13-3-1-5-15(9-13)23-11-20-21-12-23)22-8-2-4-14(10-22)16-18-6-7-19-16/h1,3,5-7,9,11-12,14H,2,4,8,10H2,(H,18,19)
• InChIKey: ITTALSKRMCSHQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2519997
• LogD (pH = 7.4): 0.46142748
• Log P: 0.5041554
• Molar Refractivity: 102.1321 cm^3
• Polarizability: 34.256325 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.51
• LOG S: -2.42
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3