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

• ChemBase编号: 128259
• 分子式: C16H21ClN4
• 平均质量: 304.81774
• 单一同位素质量: 304.14547437
• SMILES: Clc1cccc(N2CCN(CCc3[nH]nc(c3)C)CC2)c1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)CCc1[nH]nc(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

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperazine; 1-(3-chlorophenyl)-4-[2-(3-methyl-1H-pyrazol-5-yl)ethyl]piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperazine; 1-(3-chlorophenyl)-4-[2-(5-methyl-2H-pyrazol-3-yl)ethyl]piperazine
• 别名: 1-(3-Chlorophenyl)-4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperazine Hydrochloride; 1-(m-Chlorophenyl)-4-[2-(5-methylpyrazol-3-yl)ethyl]piperazine; H 4007; Psigodal; Quiadon; Mepiprazole Dihydrochloride; PAP; EMD-16,923, H-4,007; Mepiprazole

登记号

• CAS号: 20326-12-9; 20344-15-4
• PubChem SID: 162222568
• PubChem CID: 71897
• Chemspider ID: 64909
• 美国药典/FDA物质标识码: 977BAL0NR7
• 维基百科标题: Mepiprazole

理论计算性质

• Acid pKa: 15.240218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8946679
• LogD (pH = 7.4): 2.6013432
• Log P: 3.0791569
• 摩尔折射率: 88.9684 cm^3
• 极化性: 33.26138 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

药理学性质

• 给药途径: Oral
• 法定药品分级: Rx-only

详细说明

Toronto Research Chemicals - M225030

A novel psychotropic drug; effects on uptake and retention of monoamines in rat brain synaptosomes.

参考文献

• 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)