tert-butyl 3-(4-phenylphenyl)piperazine-1-carboxylate

• ChemBase ID: 810425
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCNC(C1)c1ccc(cc1)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)23-14-13-22-19(15-23)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,19,22H,13-15H2,1-3H3
• InChIKey: YXYOHCYZPXGDRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(4-phenylphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(4-phenylphenyl)piperazine-1-carboxylate
• Synonyms: 3-BIPHENYL-4-YL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 886770-41-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3438663
• LogD (pH = 7.4): 3.794715
• Log P: 3.9858518
• Molar Refractivity: 99.8629 cm^3
• Polarizability: 40.592693 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%