1-[4-(4-aminophenyl)piperazin-1-yl]-3-methylbutan-1-one

• ChemBase ID: 122018
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: N1(C(=O)CC(C)C)CCN(c2ccc(N)cc2)CC1
• Canonical SMILES: CC(CC(=O)N1CCN(CC1)c1ccc(cc1)N)C
• InChI: InChI=1S/C15H23N3O/c1-12(2)11-15(19)18-9-7-17(8-10-18)14-5-3-13(16)4-6-14/h3-6,12H,7-11,16H2,1-2H3
• InChIKey: FCKWWRKXPMOIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-aminophenyl)piperazin-1-yl]-3-methylbutan-1-one
• IUPAC Traditional name: 1-[4-(4-aminophenyl)piperazin-1-yl]-3-methylbutan-1-one
• Synonyms: 1-(4-(4-aminophenyl)piperazin-1-yl)-3-methylbutan-1-one

Database IDs

• PubChem SID: 162216371
• PubChem CID: 6462766

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2465428
• LogD (pH = 7.4): 1.7462521
• Log P: 1.7585013
• Molar Refractivity: 79.2848 cm^3
• Polarizability: 29.660326 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true