1-(2H3)methyl-3-phenylpiperazine

• ChemBase ID: 174222
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: C1(CN(CCN1)C)c1ccccc1
• Canonical SMILES: CN1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C11H16N2/c1-13-8-7-12-11(9-13)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
• InChIKey: IRMBVBDXXYXPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-3-phenylpiperazine
• IUPAC Traditional name: 1-(^2H₃)methyl-3-phenylpiperazine
• Synonyms: (+/-)-3-Phenyl-1-(methyl-d3)-piperazine; 1-Methyl-3-phenylpiperazine-d3

Database IDs

• PubChem SID: 164230132
• PubChem CID: 46782301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6717873
• LogD (pH = 7.4): -0.047837812
• Log P: 1.4384813
• Molar Refractivity: 55.0263 cm^3
• Polarizability: 21.905684 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M325997

Benzyl and benzyl piperazine derivative used as reference materials for forensic laboratories. They affect the central and the autonomic nervous systems, the blood pressure, and smooth muscle.

REFERENCES

• Brady, J., et al.: Drug Dev. Res., 20, 231 (1990)
• Winter, J., et al.: J. Pharmacol. Exp. Ther., 262, 682 (1990)
• Ator, N., et al.: Eur. J. Pharmacol., 241, 237 (1990)
• Forster, E., et al.: Eur. J. Pharmacol., 281, 81 (1995).