1-[(4-chlorophenyl)(phenyl)methyl]-4-methyl(2,2,6,6-2H4)piperazine hydrochloride

• ChemBase ID: 164062
• Molecular Formular: C18H22Cl2N2
• Molecular Mass: 337.28668
• Monoisotopic Mass: 336.11600407
• SMILES: C1N(CCN(C1)C(c1ccc(cc1)Cl)c1ccccc1)C.Cl
• Canonical SMILES: CN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1.Cl
• InChI: InChI=1S/C18H21ClN2.ClH/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16;/h2-10,18H,11-14H2,1H3;1H
• InChIKey: MSIJLVMSKDXAQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)(phenyl)methyl]-4-methyl(2,2,6,6-^2H₄)piperazine hydrochloride
• IUPAC Traditional name: 1-[(4-chlorophenyl)(phenyl)methyl]-4-methyl(2,2,6,6-^2H₄)piperazine hydrochloride
• Synonyms: 1-[(4-Chlorophenyl)phenylmethyl]-4-methylpiperazine-d4 Hydrochloride; 1-(p-Chloro-α-phenylbenzyl)-4-methylpiperazine-d4 Monohydrochloride; Di-Paralene-d4; Histantin-d4; NSC 169496-d4; Perazil-d4; Chlor Cyclizine-d4 Hydrochloride

Database IDs

• PubChem SID: 162258197
• PubChem CID: 71314676

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6866273
• LogD (pH = 7.4): 3.4505215
• Log P: 4.150047
• Molar Refractivity: 89.7384 cm^3
• Polarizability: 35.180393 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C326502

Labelled Chlorcyclizine (C326500). An antihistaminic drug. A drug analog of Cyclizine (C987805).

REFERENCES

• Leurs, R., et al.: Pharmacol. Ther., 66, 413 (1995)
• Hu, Q., et al.: J. Biol. Chem., 274, 33995 (1995)
• Church, M., et al.: Clin. Exp. Allergy, 31, 1341 (1995)