1-[4-(4-aminophenyl)piperazin-1-yl]butan-1-one

• ChemBase ID: 120701
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: N1(C(=O)CCC)CCN(c2ccc(N)cc2)CC1
• Canonical SMILES: CCCC(=O)N1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C14H21N3O/c1-2-3-14(18)17-10-8-16(9-11-17)13-6-4-12(15)5-7-13/h4-7H,2-3,8-11,15H2,1H3
• InChIKey: AQCBFIVYGAGGBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215054
• PubChem CID: 931940

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.959524
• LogD (pH = 7.4): 1.459233
• Log P: 1.4714822
• Molar Refractivity: 74.7362 cm^3
• Polarizability: 27.817953 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true