3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile

• ChemBase ID: 36931
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: c1c(ccc(c1)N1CCN(C(=O)CC#N)CC1)Cl
• Canonical SMILES: N#CCC(=O)N1CCN(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H14ClN3O/c14-11-1-3-12(4-2-11)16-7-9-17(10-8-16)13(18)5-6-15/h1-4H,5,7-10H2
• InChIKey: GSOOXTCVCNTQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile
• Synonyms: 3-[4-(4-Chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD03378806
• PubChem SID: 161000238
• PubChem CID: 4692412

CALCULATED PROPERTIES

• Acid pKa: 12.433353
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7088522
• LogD (pH = 7.4): 1.7095131
• Log P: 1.7095256
• Molar Refractivity: 70.9361 cm^3
• Polarizability: 26.563778 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