3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile

• ChemBase ID: 36918
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: Cc1cccc(c1C)N1CCN(C(=O)CC#N)CC1
• Canonical SMILES: N#CCC(=O)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C15H19N3O/c1-12-4-3-5-14(13(12)2)17-8-10-18(11-9-17)15(19)6-7-16/h3-5H,6,8-11H2,1-2H3
• InChIKey: WBCOKKXOBRIOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile
• Synonyms: 3-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD02174244
• PubChem SID: 161000225
• PubChem CID: 4188285

CALCULATED PROPERTIES

• Acid pKa: 12.433353
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1239731
• LogD (pH = 7.4): 2.1322136
• Log P: 2.1323237
• Molar Refractivity: 76.2137 cm^3
• Polarizability: 28.208906 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false