1-benzyl-4-[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]piperidine

• ChemBase ID: 350884
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: c1(c2n(C3CCN(CC3)Cc3ccccc3)ccn2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1C1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C21H27N5/c1-3-19-23-16(2)20(24-19)21-22-11-14-26(21)18-9-12-25(13-10-18)15-17-7-5-4-6-8-17/h4-8,11,14,18H,3,9-10,12-13,15H2,1-2H3,(H,23,24)
• InChIKey: GSBRPJWFDRZCRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]piperidine
• IUPAC Traditional name: 1-benzyl-4-[2-(2-ethyl-5-methyl-3H-imidazol-4-yl)imidazol-1-yl]piperidine
• Synonyms: 1-(1-benzylpiperidin-4-yl)-2'-ethyl-5'-methyl-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.537568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3425013
• LogD (pH = 7.4): 0.83379126
• Log P: 2.6110032
• Molar Refractivity: 115.5662 cm^3
• Polarizability: 40.973606 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -3.19
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5