1-[(3-methylphenyl)methyl](2,2,3,3,5,5,6,6-2H8)piperazine

• ChemBase ID: 173383
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(CCNCC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCNCC1
• InChI: InChI=1S/C12H18N2/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3
• InChIKey: VTEOTZPEMDQENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl](2,2,3,3,5,5,6,6-^2H₈)piperazine
• IUPAC Traditional name: 1-[(3-methylphenyl)methyl](2,2,3,3,5,5,6,6-^2H₈)piperazine
• Synonyms: 1-[(3-Methylphenyl)methyl]piperazine-d8; 1-(m-Methylbenzyl)piperazine-d8; N-(m-Methylbenzyl)piperazine-d8; NSC 30681-d8; 1-(3-Methylbenzyl)piperazine-d8

Database IDs

• PubChem SID: 164229293
• PubChem CID: 46782195

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3949748
• LogD (pH = 7.4): -0.040217288
• Log P: 1.8921356
• Molar Refractivity: 60.3973 cm^3
• Polarizability: 23.672049 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M292852

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).