3-(1-{1-azabicyclo[2.2.2]octan-3-yl}-4-phenyl-1H-imidazol-5-yl)quinoline

• ChemBase ID: 558961
• Molecular Formular: C25H24N4
• Molecular Mass: 380.48486
• Monoisotopic Mass: 380.20009679
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc2c(nc1)cccc2)C1CN2CCC1CC2
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1cnc2c(c1)cccc2)C1CN2CCC1CC2
• InChI: InChI=1S/C25H24N4/c1-2-6-19(7-3-1)24-25(21-14-20-8-4-5-9-22(20)26-15-21)29(17-27-24)23-16-28-12-10-18(23)11-13-28/h1-9,14-15,17-18,23H,10-13,16H2
• InChIKey: YEZAFGDYOSQIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{1-azabicyclo[2.2.2]octan-3-yl}-4-phenyl-1H-imidazol-5-yl)quinoline
• IUPAC Traditional name: 3-(3-{1-azabicyclo[2.2.2]octan-3-yl}-5-phenylimidazol-4-yl)quinoline
• Synonyms: 3-[1-(1-azabicyclo[2.2.2]oct-3-yl)-4-phenyl-1H-imidazol-5-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.85026026
• LogD (pH = 7.4): 2.6138623
• Log P: 4.2120576
• Molar Refractivity: 115.579 cm^3
• Polarizability: 48.79866 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.76
• LOG S: -4.18
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3