ethyl 1,4-dibenzyl-3-oxopiperazine-2-carboxylate

• ChemBase ID: 796021
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: C1(C(=O)N(CCN1Cc1ccccc1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1N(CCN(C1=O)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-2-26-21(25)19-20(24)23(16-18-11-7-4-8-12-18)14-13-22(19)15-17-9-5-3-6-10-17/h3-12,19H,2,13-16H2,1H3
• InChIKey: JQQXWJUIUKNDMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,4-dibenzyl-3-oxopiperazine-2-carboxylate
• IUPAC Traditional name: ethyl 1,4-dibenzyl-3-oxopiperazine-2-carboxylate
• Synonyms: 3-OXO-1,4-BIS(PHENYLMETHYL)-2-PIPERAZINECARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 149648-70-4

CALCULATED PROPERTIES

• Acid pKa: 11.764125
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0545695
• LogD (pH = 7.4): 3.082614
• Log P: 3.0830035
• Molar Refractivity: 100.4423 cm^3
• Polarizability: 39.262768 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%