1-phenyl-3-(piperazin-1-yl)pyrrolidin-2-one

• ChemBase ID: 273269
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: C1(=O)N(CCC1N1CCNCC1)c1ccccc1
• Canonical SMILES: O=C1C(CCN1c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C14H19N3O/c18-14-13(16-10-7-15-8-11-16)6-9-17(14)12-4-2-1-3-5-12/h1-5,13,15H,6-11H2
• InChIKey: YIPMXNLEFGLUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(piperazin-1-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-phenyl-3-(piperazin-1-yl)pyrrolidin-2-one
• Synonyms: 1-phenyl-3-(piperazin-1-yl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD18838680
• PubChem SID: 164329179
• PubChem CID: 54592795

CALCULATED PROPERTIES

• Acid pKa: 17.578579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.49361
• LogD (pH = 7.4): -0.99150825
• Log P: 0.53098345
• Molar Refractivity: 70.863 cm^3
• Polarizability: 27.85372 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.603

Product Information

• Purity: 95%