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

• ChemBase ID: 86276
• Molecular Formular: C14H18ClN3
• Molecular Mass: 263.76582
• Monoisotopic Mass: 263.11892527
• SMILES: N1(c2cccc(c2)Cl)CCN(CC1)CCCC#N
• Canonical SMILES: N#CCCCN1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C14H18ClN3/c15-13-4-3-5-14(12-13)18-10-8-17(9-11-18)7-2-1-6-16/h3-5,12H,1-2,7-11H2
• InChIKey: BXRPHRDCYXUHDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01571152
• PubChem SID: 162073392
• PubChem CID: 2798327

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.73909074
• LogD (pH = 7.4): 2.313277
• Log P: 2.59406
• Molar Refractivity: 75.8598 cm^3
• Polarizability: 28.70144 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true