4-(4-benzoylpiperazin-1-yl)aniline

• ChemBase ID: 120545
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: C(=O)(N1CCN(c2ccc(N)cc2)CC1)c1ccccc1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C17H19N3O/c18-15-6-8-16(9-7-15)19-10-12-20(13-11-19)17(21)14-4-2-1-3-5-14/h1-9H,10-13,18H2
• InChIKey: OEXQYCQNIVLZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzoylpiperazin-1-yl)aniline
• IUPAC Traditional name: 4-(4-benzoylpiperazin-1-yl)aniline
• Synonyms: (4-(4-aminophenyl)piperazin-1-yl)(phenyl)methanone

Database IDs

• PubChem SID: 162214898
• PubChem CID: 781570

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6741216
• LogD (pH = 7.4): 2.1685262
• Log P: 2.180552
• Molar Refractivity: 86.1788 cm^3
• Polarizability: 31.673117 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true