1-(2,3-dichlorophenyl)-4-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl}piperazin-1-ium-1-olate

• ChemBase编号: 160741
• 分子式: C23H27Cl2N3O3
• 平均质量: 464.38478
• 单一同位素质量: 463.1429471
• SMILES: c1ccc(c(c1[N+]1(CCN(CC1)CCCCOc1ccc2c(c1)NC(=O)CC2)[O-])Cl)Cl
• Canonical SMILES: O=C1CCc2c(N1)cc(cc2)OCCCCN1CC[N+](CC1)([O-])c1cccc(c1Cl)Cl
• InChI: InChI=1S/C23H27Cl2N3O3/c24-19-4-3-5-21(23(19)25)28(30)13-11-27(12-14-28)10-1-2-15-31-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
• InChIKey: FDTVYHFBHZGERN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dichlorophenyl)-4-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl}piperazin-1-ium-1-olate
• IUPAC传统名: 1-(2,3-dichlorophenyl)-4-{4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl}piperazin-1-ium-1-olate
• 别名: 7-[4-[4-(2,3-Dichlorophenyl)-4-oxido-1-piperazinyl]butoxy]-3,4-dihydro-2(1H)-quinolinone; Aripiprazole N4-Oxide

登记号

• CAS号: 573691-11-9
• PubChem SID: 162254876
• PubChem CID: 10195368

理论计算性质

• Acid pKa: 13.512107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75467813
• LogD (pH = 7.4): 0.039250072
• Log P: 0.0692
• 摩尔折射率: 135.2753 cm^3
• 极化性: 47.57633 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A771020

A metabolite of anti-psychotic drug, Aripiprazole (A771000).

参考文献

• Rowley, M., et al.: J. Med. Chem., 44, 477 ( 2001), Ozdemir, V., et al.: Curr. Opin. Invest Drugs 2002, 3, 113,,,4) Jordan, S; European Journal Pharmacol 2002, 441, 137