3-(1H-imidazol-2-yl)-1-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}piperidine

• ChemBase ID: 712864
• Molecular Formular: C22H23N7
• Molecular Mass: 385.46492
• Monoisotopic Mass: 385.20149377
• SMILES: c1(n(nnn1)Cc1ccc(c2ccccc2)cc1)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)Cn1nnnc1N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C22H23N7/c1-2-5-18(6-3-1)19-10-8-17(9-11-19)15-29-22(25-26-27-29)28-14-4-7-20(16-28)21-23-12-13-24-21/h1-3,5-6,8-13,20H,4,7,14-16H2,(H,23,24)
• InChIKey: XCQJNDYZRCYBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-1-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}piperidine
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-1-{1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrazol-5-yl}piperidine
• Synonyms: 1-[1-(biphenyl-4-ylmethyl)-1H-tetrazol-5-yl]-3-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.471835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.978582
• LogD (pH = 7.4): 3.7931201
• Log P: 3.9469085
• Molar Refractivity: 126.223 cm^3
• Polarizability: 43.638676 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.93
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5