1-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazine

• ChemBase ID: 164564
• Molecular Formular: C17H19ClN2
• Molecular Mass: 286.79916
• Monoisotopic Mass: 286.1236763
• SMILES: c1c(ccc(c1)[C@@H](N1CCNCC1)c1ccccc1)Cl
• Canonical SMILES: Clc1ccc(cc1)[C@H](c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2/t17-/m0/s1
• InChIKey: UZKBSZSTDQSMDR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazine
• Synonyms: (+)-1-[(4-Chlorophenyl)phenylmethyl]piperazine; (S)-1-(p-Chlorobenzhydryl)piperazine; (S)-1-[(4-Chlorophenyl)phenylmethyl]piperazine

Database IDs

• CAS Number: 439858-21-6
• PubChem SID: 162258699
• PubChem CID: 6540880

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6354506
• LogD (pH = 7.4): 1.9547936
• Log P: 3.766999
• Molar Refractivity: 84.4437 cm^3
• Polarizability: 33.33446 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid

DETAILS

Toronto Research Chemicals - C379576

Intermediate in the production of (S)-Cetirizine (C281105).

REFERENCES

• Lewis, T., et al.: Bioorg. Med. Chem. Lett., 14, 2265 (2004)