3-(1-ethyl-1H-imidazol-2-yl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidine

• ChemBase ID: 772678
• Molecular Formular: C17H21N7
• Molecular Mass: 323.39554
• Monoisotopic Mass: 323.18584371
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C17H21N7/c1-2-22-12-10-18-16(22)14-7-6-11-23(13-14)17-19-20-21-24(17)15-8-4-3-5-9-15/h3-5,8-10,12,14H,2,6-7,11,13H2,1H3
• InChIKey: WOPWZQDIDIAENV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-imidazol-2-yl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidine
• IUPAC Traditional name: 3-(1-ethylimidazol-2-yl)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidine
• Synonyms: 3-(1-ethyl-1H-imidazol-2-yl)-1-(1-phenyl-1H-tetrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8848495
• LogD (pH = 7.4): 2.7013125
• Log P: 2.8136523
• Molar Refractivity: 95.5778 cm^3
• Polarizability: 35.201 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.67
• LOG S: -2.98
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 4