2-phenyl-2-(piperazin-1-yl)acetonitrile

• ChemBase ID: 251774
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: N1(C(C#N)c2ccccc2)CCNCC1
• Canonical SMILES: N#CC(c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C12H15N3/c13-10-12(11-4-2-1-3-5-11)15-8-6-14-7-9-15/h1-5,12,14H,6-9H2
• InChIKey: BHGROGKAGDDTQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(piperazin-1-yl)acetonitrile
• IUPAC Traditional name: 2-phenyl-2-(piperazin-1-yl)acetonitrile
• Synonyms: phenyl(piperazin-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD07692335
• PubChem SID: 164307684
• PubChem CID: 16227014

CALCULATED PROPERTIES

• Acid pKa: 14.903484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9880397
• LogD (pH = 7.4): -0.6733472
• Log P: 1.1266026
• Molar Refractivity: 60.1653 cm^3
• Polarizability: 23.553337 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.343

Product Information

• Purity: 95%