3-(1H-imidazol-2-yl)-1-[1-(4-phenoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]piperidine

• ChemBase ID: 517147
• Molecular Formular: C21H21N7O
• Molecular Mass: 387.43774
• Monoisotopic Mass: 387.18075833
• SMILES: c1(n(nnn1)c1ccc(Oc2ccccc2)cc1)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: c1ccc(cc1)Oc1ccc(cc1)n1nnnc1N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C21H21N7O/c1-2-6-18(7-3-1)29-19-10-8-17(9-11-19)28-21(24-25-26-28)27-14-4-5-16(15-27)20-22-12-13-23-20/h1-3,6-13,16H,4-5,14-15H2,(H,22,23)
• InChIKey: CNPMDJUQMYOZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-1-[1-(4-phenoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]piperidine
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-1-[1-(4-phenoxyphenyl)-1,2,3,4-tetrazol-5-yl]piperidine
• Synonyms: 3-(1H-imidazol-2-yl)-1-[1-(4-phenoxyphenyl)-1H-tetrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.471834
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7651296
• LogD (pH = 7.4): 3.5796676
• Log P: 3.7334557
• Molar Refractivity: 112.1733 cm^3
• Polarizability: 41.924046 Å^3
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -4.49
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 5