4-oxo-4-[4-(3-phenylprop-2-en-1-yl)piperazin-1-yl]but-2-enoic acid

• ChemBase ID: 74597
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: N1(C(=O)/C=C/C(=O)O)CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)C/C=C/c1ccccc1)/C=C/C(=O)O
• InChI: InChI=1S/C17H20N2O3/c20-16(8-9-17(21)22)19-13-11-18(12-14-19)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2,(H,21,22)
• InChIKey: QOOIMMZWEPKWFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[4-(3-phenylprop-2-en-1-yl)piperazin-1-yl]but-2-enoic acid
• IUPAC Traditional name: 4-oxo-4-[4-(3-phenylprop-2-en-1-yl)piperazin-1-yl]but-2-enoic acid
• Synonyms: 4-Oxo-4-[4-(3-phenylprop-2-enyl)piperazinyl]but-2-enoic acid

Database IDs

• MDL Number: MFCD02662143
• PubChem SID: 162039516
• PubChem CID: 1544510

CALCULATED PROPERTIES

• Acid pKa: 3.350355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.87242764
• LogD (pH = 7.4): -1.4417709
• Log P: -0.8599038
• Molar Refractivity: 87.2039 cm^3
• Polarizability: 32.69233 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true