1-ethyl-4-[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]piperazine

• ChemBase编号: 154796
• 分子式: C23H30FN3
• 平均质量: 367.5028032
• 单一同位素质量: 367.2423762
• SMILES: CCN1CCN(CC1)c1cc(c2c(n1)CCCCCC2)c1ccc(cc1)F
• Canonical SMILES: CCN1CCN(CC1)c1nc2CCCCCCc2c(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3
• InChIKey: XVGOZDAJGBALKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]piperazine
• IUPAC传统名: blonanserin
• 别名: Blonanserin; 2-(4-Ethyl-1-piperazinyl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridine; Lonasen; AD 5423; Blonanserin; Blonanserin (Lonasen)

登记号

• CAS号: 132810-10-7
• MDL号: MFCD00893838
• PubChem SID: 162248934
• PubChem CID: 125564

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.621619
• LogD (pH = 7.4): 4.9825697
• Log P: 5.6672373
• 摩尔折射率: 111.0549 cm^3
• 极化性: 43.200905 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; DMSO: ≥10 mg/mL; Methanol
• 外观: Pale Yellow Solid; white to off-white powder
• 熔点: 117-119°C

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H413
• 保存温度: room temp

药理学性质

• 作用靶点: 5-HT Receptor

产品相关信息

• 纯度: ≥98% (HPLC)
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C23H30FN3

详细说明

Sigma Aldrich - B7188

Biochem/physiol Actions
Blonanserin is a D2/5-HT2 receptor antagonist; atypical antipsychotic.

Toronto Research Chemicals - B595850

A 5-HT2 serotonin receptor and D2 dopamine receptor antagonist, used as an antipsychotic.

参考文献

• Oka, T., et al.: Life Sci., 76, 225 (2004)
• Singh, A., et al.: Int. Med. J., 12, 175 (2004)
• Ochi, T., et al.: Bioorg. Med. Chem., Lett., 15, 1055 (2004)