1-(3-chlorophenyl)-4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl](2H8)piperazine

• ChemBase ID: 172667
• Molecular Formular: C16H21ClN4
• Molecular Mass: 304.81774
• Monoisotopic Mass: 304.14547437
• SMILES: C1N(CCN(C1)c1cc(ccc1)Cl)CCc1cc([nH]n1)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)CCc1n[nH]c(c1)C
• InChI: InChI=1S/C16H21ClN4/c1-13-11-15(19-18-13)5-6-20-7-9-21(10-8-20)16-4-2-3-14(17)12-16/h2-4,11-12H,5-10H2,1H3,(H,18,19)
• InChIKey: DOTIMEKVTCOGED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl](^2H₈)piperazine
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl](^2H₈)piperazine
• Synonyms: 1-(3-Chlorophenyl)-4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperazine-d8 Hydrochloride; 1-(m-Chlorophenyl)-4-[2-(5-methylpyrazol-3-yl)ethyl]piperazine-d8; H 4007-d8; Psigodal-d8; Quiadon-d8; Mepiprazole-d8 Dihydrochloride

Database IDs

• PubChem SID: 164228577
• PubChem CID: 71749960

CALCULATED PROPERTIES

• Acid pKa: 15.240218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8946679
• LogD (pH = 7.4): 2.6013432
• Log P: 3.0791569
• Molar Refractivity: 88.9684 cm^3
• Polarizability: 33.262604 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M225032

Labelled Mepiprazole (M225030). A novel psychotropic drug; effects on uptake and retention of monoamines in rat brain synaptosomes.

REFERENCES

• Malinowska, B., et al.: Eur. J. Pharmacol., 377, 13 (1999)
• Suzuki, T., et al.: Life Sci., 64, PL151 (1999)
• Broadbent, J., et al.: Psychopharmacology., 167, 225 (1999)