2-(4-benzoylpiperazin-1-yl)aniline

• ChemBase ID: 120658
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: C(=O)(N1CCN(c2c(N)cccc2)CC1)c1ccccc1
• Canonical SMILES: Nc1ccccc1N1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C17H19N3O/c18-15-8-4-5-9-16(15)19-10-12-20(13-11-19)17(21)14-6-2-1-3-7-14/h1-9H,10-13,18H2
• InChIKey: MXYJNHKKNIXOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzoylpiperazin-1-yl)aniline
• IUPAC Traditional name: 2-(4-benzoylpiperazin-1-yl)aniline
• Synonyms: (4-(2-aminophenyl)piperazin-1-yl)(phenyl)methanone

Database IDs

• PubChem SID: 162215011
• PubChem CID: 938252

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.167032
• LogD (pH = 7.4): 2.1803792
• Log P: 2.180552
• Molar Refractivity: 86.1788 cm^3
• Polarizability: 31.674759 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true