3-phenylpropyl 2-(3-oxopiperazin-2-yl)acetate

• ChemBase ID: 21554
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: C1(=O)C(CC(=O)OCCCc2ccccc2)NCCN1
• Canonical SMILES: O=C(CC1NCCNC1=O)OCCCc1ccccc1
• InChI: InChI=1S/C15H20N2O3/c18-14(11-13-15(19)17-9-8-16-13)20-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,13,16H,4,7-11H2,(H,17,19)
• InChIKey: MDPUDXLQJMWVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpropyl 2-(3-oxopiperazin-2-yl)acetate
• IUPAC Traditional name: 3-phenylpropyl 2-(3-oxopiperazin-2-yl)acetate
• Synonyms: 3-Phenylpropyl 2-(3-oxo-2-piperazinyl)acetate

Database IDs

• MDL Number: MFCD05666738
• PubChem SID: 160984861
• PubChem CID: 3161685

CALCULATED PROPERTIES

• Acid pKa: 13.985384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3608938
• LogD (pH = 7.4): 1.0394124
• Log P: 1.0608628
• Molar Refractivity: 74.7949 cm^3
• Polarizability: 29.678179 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false