1-(3-chlorophenyl)-4-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}piperazine

• ChemBase编号: 162250
• 分子式: C23H30Cl2N4
• 平均质量: 433.4171
• 单一同位素质量: 432.18475234
• SMILES: Clc1cc(ccc1)N1CCN(CC1)CCCN1CCN(CC1)c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)CCCN1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H30Cl2N4/c24-20-4-1-6-22(18-20)28-14-10-26(11-15-28)8-3-9-27-12-16-29(17-13-27)23-7-2-5-21(25)19-23/h1-2,4-7,18-19H,3,8-17H2
• InChIKey: WWXDTRQIBDUJET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}piperazine
• 别名: 1,1'-(1,3-Propanediyl)bis[4-(3-chlorophenyl)piperazine; 1,1'-Trimethylenebis[4-(m-chlorophenyl)piperazine; NSC 32568; Trazodone Impurity H; 1,3-Bis-[4-(3-chlorophenyl)piperazin-1-yl]propane

登记号

• CAS号: 6323-09-7
• PubChem SID: 162256385
• PubChem CID: 233682

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0362874
• LogD (pH = 7.4): 3.661495
• Log P: 4.9533424
• 摩尔折射率: 125.5794 cm^3
• 极化性: 47.780216 Å^3
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B419055

1,3-Bis-[4-(3-chlorophenyl)piperazin-1-yl]propane is an impurity of Trazodone (T718500). Trazodone impurity H.

参考文献

• Hyslop, D., et al.: Drug Rev. Res., 12, 77 (1988)
• Franc, J., et al.: J. Chromatogr., 570, 129 (1988)
• Walsh, A., et al.: J. Clin. Psychopharmacol., 14, 268 (1988)