3-[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]-1-azabicyclo[2.2.2]octane

• ChemBase ID: 605970
• Molecular Formular: C20H21N3S
• Molecular Mass: 335.46584
• Monoisotopic Mass: 335.14561869
• SMILES: n1(c(c(nc1)c1ccccc1)c1cscc1)C1CN2CCC1CC2
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1cscc1)C1CN2CCC1CC2
• InChI: InChI=1S/C20H21N3S/c1-2-4-16(5-3-1)19-20(17-8-11-24-13-17)23(14-21-19)18-12-22-9-6-15(18)7-10-22/h1-5,8,11,13-15,18H,6-7,9-10,12H2
• InChIKey: RTLMLFNFJWSYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]-1-azabicyclo[2.2.2]octane
• IUPAC Traditional name: 3-[4-phenyl-5-(thiophen-3-yl)imidazol-1-yl]-1-azabicyclo[2.2.2]octane
• Synonyms: 3-[4-phenyl-5-(3-thienyl)-1H-imidazol-1-yl]quinuclidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.46730477
• LogD (pH = 7.4): 2.2396526
• Log P: 3.834845
• Molar Refractivity: 98.7635 cm^3
• Polarizability: 40.659172 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.47
• LOG S: -3.6
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3