N-{1-azabicyclo[2.2.2]octan-3-yl}-4-chlorobenzamide

• ChemBase ID: 129032
• Molecular Formular: C14H17ClN2O
• Molecular Mass: 264.75058
• Monoisotopic Mass: 264.10294085
• SMILES: Clc1ccc(cc1)C(=O)NC1CN2CCC1CC2
• Canonical SMILES: O=C(c1ccc(cc1)Cl)NC1CN2CCC1CC2
• InChI: InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)
• InChIKey: WECKJONDRAUFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-azabicyclo[2.2.2]octan-3-yl}-4-chlorobenzamide
• IUPAC Traditional name: N-{1-azabicyclo[2.2.2]octan-3-yl}-4-chlorobenzamide
• Synonyms: PNU-282,987

Database IDs

• CAS Number: 123464-89-1
• PubChem SID: 162223333
• PubChem CID: 4655349; 11243536
• CHEMBL: 177611
• Wikipedia Title: PNU-282,987

CALCULATED PROPERTIES

• Acid pKa: 14.822551
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.30775958
• LogD (pH = 7.4): 1.4356446
• Log P: 2.0272558
• Molar Refractivity: 72.8082 cm^3
• Polarizability: 27.991882 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true