3-(piperazin-1-yl)-1-azabicyclo[2.2.2]octane

• ChemBase ID: 306811
• Molecular Formular: C11H21N3
• Molecular Mass: 195.30454
• Monoisotopic Mass: 195.17354769
• SMILES: C1(N2CCNCC2)CN2CCC1CC2
• Canonical SMILES: N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C11H21N3/c1-5-13-6-2-10(1)11(9-13)14-7-3-12-4-8-14/h10-12H,1-9H2
• InChIKey: OTHJERZPEMHLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)-1-azabicyclo[2.2.2]octane
• IUPAC Traditional name: 3-(piperazin-1-yl)-1-azabicyclo[2.2.2]octane
• Synonyms: 3-piperazin-1-ylquinuclidine

Database IDs

• MDL Number: MFCD09055243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.253403
• LogD (pH = 7.4): -3.631042
• Log P: 0.029890109
• Molar Refractivity: 58.7138 cm^3
• Polarizability: 23.3951 Å^3
• Polar Surface Area: 18.51 Å^2