3-phenyl-1-(piperazin-1-yl)prop-2-en-1-one

• ChemBase ID: 75850
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: N1(C(=O)/C=C/c2ccccc2)CCNCC1
• Canonical SMILES: O=C(N1CCNCC1)/C=C/c1ccccc1
• InChI: InChI=1S/C13H16N2O/c16-13(15-10-8-14-9-11-15)7-6-12-4-2-1-3-5-12/h1-7,14H,8-11H2
• InChIKey: DLCYXQODDJUHQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-(piperazin-1-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-phenyl-1-(piperazin-1-yl)prop-2-en-1-one
• Synonyms: 3-Phenyl-1-(piperazin-1-yl)prop-2-en-1-one; 1-(3-Phenylacryloyl)piperazine; 1-Cinnamoylpiperazine

Database IDs

• CAS Number: 55486-27-6
• MDL Number: MFCD02093523
• PubChem SID: 162040768
• PubChem CID: 5702792

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0334872
• LogD (pH = 7.4): 0.6804247
• Log P: 1.2405674
• Molar Refractivity: 65.4309 cm^3
• Polarizability: 25.06614 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant