3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propanenitrile

• ChemBase ID: 36932
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: N1(CCN(CC1)CCc1ccccc1)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C15H19N3O/c16-8-6-15(19)18-12-10-17(11-13-18)9-7-14-4-2-1-3-5-14/h1-5H,6-7,9-13H2
• InChIKey: QVYHSIFSHFARTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propanenitrile
• IUPAC Traditional name: 3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propanenitrile
• Synonyms: 3-Oxo-3-[4-(2-phenylethyl)piperazin-1-yl]-propanenitrile

Database IDs

• MDL Number: MFCD06004223
• PubChem SID: 161000239
• PubChem CID: 1245316

CALCULATED PROPERTIES

• Acid pKa: 12.433449
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4679054
• LogD (pH = 7.4): 1.0176764
• Log P: 1.2274951
• Molar Refractivity: 75.0004 cm^3
• Polarizability: 28.672186 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false