tert-butyl 2-(2-phenylphenyl)piperazine-1-carboxylate

• ChemBase ID: 805622
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C1(CNCCN1C(=O)OC(C)(C)C)c1ccccc1c1ccccc1
• Canonical SMILES: O=C(N1CCNCC1c1ccccc1c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)23-14-13-22-15-19(23)18-12-8-7-11-17(18)16-9-5-4-6-10-16/h4-12,19,22H,13-15H2,1-3H3
• InChIKey: AUJDYIICAQMUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(2-phenylphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(2-phenylphenyl)piperazine-1-carboxylate
• Synonyms: 2-BIPHENYL-2-YL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9291734
• LogD (pH = 7.4): 3.5846386
• Log P: 3.9858518
• Molar Refractivity: 99.8629 cm^3
• Polarizability: 40.593834 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%