1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine dihydrochloride

• ChemBase编号: 105368
• 分子式: C28H34Cl2F2N2O
• 平均质量: 523.4851664
• 单一同位素质量: 522.20162552
• SMILES: Cl.Cl.Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccc(cc1)F)OCCN1CCN(CC1)CCCc1ccccc1.Cl.Cl
• InChI: InChI=1S/C28H32F2N2O.2ClH/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;;/h1-3,5-6,8-15,28H,4,7,16-22H2;2*1H
• InChIKey: MIBSKSYCRFWIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine dihydrochloride
• IUPAC传统名: @vanoxerine dihydrochloride; vanoxerine dihydrochloride
• 别名: GBR 12909; 1-(2-bis-Y4-FLUOROPHENYL) METHOXYETHYL)-4-(3-PHENYL-2-PROPYL)PIPERAZINE HYDROCHLORIDE; 1-(2-[bis(4-Fluorophenyl)methoxy]ethyl)-4-(3-phenylpropyl)piperazine dihydrochloride; GBR 12909 dihydrochloride; GBR12909; Vanoxerine (GBR-12909)

登记号

• CAS号: 67469-78-7; 67469-78-7,67469-69-6(freebase),67469-70-9(2Maleicacid)
• MDL号: MFCD00055193
• PubChem SID: 24277909; 162092808
• PubChem CID: 104920

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3027139
• LogD (pH = 7.4): 5.039198
• Log P: 6.2421336
• 摩尔折射率: 130.3785 cm^3
• 极化性: 50.161335 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >5 mg/mL (Solutions freshly prepared daily)
• 外观: white solid

安全信息

• 保存条件: Room Temperature (15-30°C)
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 作用靶点: Dopamine Receptor
• 相关基因信息: human ... DRD1(1812), DRD2(1813), DRD3(1814), DRD4(1815), DRD5(1816)

产品相关信息

• 纯度: ≥98% (HPLC); 98%
• 成盐信息: HCl

详细说明

MP Biomedicals - 02159924

Hydrochloride
Purity: 98%
Inhibits the uptake of dopamine.

Sigma Aldrich - D052

Biochem/physiol Actions
Highly selective dopamine reuptake inhibitor with behavioral effects similar to cocaine.

参考文献

• Heikkila, R.E., et al., Eur. J. Pharmacol. , 103 : 241 (1984).
• Teicher, M.H., et al., Dev. Brain Res. , 30 : 124 (1986).
• Melia, K.F., et al., J. Pharmacol. Exp. Therap. , 258 : 626 (1991).