7-chloro-4-(4-{3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl](2H6)propyl}piperazin-1-yl)quinoline

• ChemBase编号: 176756
• 分子式: C29H32Cl2N6
• 平均质量: 535.51058
• 单一同位素质量: 534.20655041
• SMILES: N1(CCCN2CCN(CC2)c2ccnc3c2ccc(c3)Cl)CCN(CC1)c1c2c(ncc1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nccc2N1CCN(CC1)CCCN1CCN(CC1)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2
• InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-(4-{3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl](^2H₆)propyl}piperazin-1-yl)quinoline
• IUPAC传统名: 7-chloro-4-(4-{3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl](^2H₆)propyl}piperazin-1-yl)quinoline
• 别名: 4,4'-(1,3-Propanediyldi-4,1-piperazinediyl)bis[7-chloroquinoline]-d6 Tetraphosphate; Piperaquine-d6 Tetraphosphate

登记号

• PubChem SID: 164232666
• PubChem CID: 49849841

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7411824
• LogD (pH = 7.4): 3.5788805
• Log P: 5.268652
• 摩尔折射率: 153.422 cm^3
• 极化性: 61.029205 Å^3
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - P480052

Labelled Piperaquine, a 4-aminoquinoline derivative used as an antimalarial agent. Piperaquine interferes with physiological function of the food vacuole membrane of the trophozoites leading to autophagocytosis of the parasites. It is commonly used in com

参考文献

• Nguyen, T.M.T. et al.: Tap Chi Duoc Hoc, 57, 22 (2007)
• Song, J. et al.: Malaria J., 10, 231 (2007)