ethyl 1,4-dibenzylpiperazine-2-carboxylate

• ChemBase ID: 88045
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(C(C(=O)OCC)CN(Cc2ccccc2)CC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1CN(CCN1Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-2-25-21(24)20-17-22(15-18-9-5-3-6-10-18)13-14-23(20)16-19-11-7-4-8-12-19/h3-12,20H,2,13-17H2,1H3
• InChIKey: KKXWTUYDLQVOOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,4-dibenzylpiperazine-2-carboxylate
• IUPAC Traditional name: ethyl 1,4-dibenzylpiperazine-2-carboxylate
• Synonyms: Ethyl 1,4-dibenzylpiperazine-2-carboxylate

Database IDs

• CAS Number: 72351-59-8
• MDL Number: MFCD00126366
• PubChem SID: 162075085
• PubChem CID: 2736402

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5416219
• LogD (pH = 7.4): 3.2332578
• Log P: 3.6788769
• Molar Refractivity: 100.611 cm^3
• Polarizability: 39.605526 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%