ethyl 2-{1-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl}acetate

• ChemBase ID: 191353
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: N1(C(C(=O)NCC1)CC(=O)OCC)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)CC1C(=O)NCCN1C(=O)/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C18H22N2O5/c1-3-25-17(22)12-15-18(23)19-10-11-20(15)16(21)9-6-13-4-7-14(24-2)8-5-13/h4-9,15H,3,10-12H2,1-2H3,(H,19,23)/b9-6+
• InChIKey: UCIVEYQCUIJQCI-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{1-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl}acetate

Database IDs

• PubChem SID: 164247263
• PubChem CID: 5896549

CALCULATED PROPERTIES

• Acid pKa: 13.854398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7716536
• LogD (pH = 7.4): 0.77167034
• Log P: 0.7716707
• Molar Refractivity: 92.0202 cm^3
• Polarizability: 35.430515 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds