tert-butyl 3-[(4-phenylphenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805975
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)Cc1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCNC(C1)Cc1ccc(cc1)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C22H28N2O2/c1-22(2,3)26-21(25)24-14-13-23-20(16-24)15-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,20,23H,13-16H2,1-3H3
• InChIKey: BTMQADBUOZDIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2147782
• LogD (pH = 7.4): 3.8713102
• Log P: 4.274513
• Molar Refractivity: 104.6179 cm^3
• Polarizability: 42.44186 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%