tert-butyl 4-benzyl-2-(3-chlorophenyl)piperazine-1-carboxylate

• ChemBase ID: 801368
• Molecular Formular: C22H27ClN2O2
• Molecular Mass: 386.91498
• Monoisotopic Mass: 386.17610579
• SMILES: C1(CN(CCN1C(=O)OC(C)(C)C)Cc1ccccc1)c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)C1CN(CCN1C(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H27ClN2O2/c1-22(2,3)27-21(26)25-13-12-24(15-17-8-5-4-6-9-17)16-20(25)18-10-7-11-19(23)14-18/h4-11,14,20H,12-13,15-16H2,1-3H3
• InChIKey: ICCCNRIYYCKZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-benzyl-2-(3-chlorophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-benzyl-2-(3-chlorophenyl)piperazine-1-carboxylate
• Synonyms: TERT-BUTYL 2-(3-CHLOROPHENYL)-4-BENZYLPIPERAZINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.822556
• LogD (pH = 7.4): 4.9706345
• Log P: 5.0501924
• Molar Refractivity: 109.4388 cm^3
• Polarizability: 42.891552 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%