1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-one

• ChemBase编号: 72705
• 分子式: C24H27FN2O4
• 平均质量: 426.4805832
• 单一同位素质量: 426.19548557
• SMILES: c1(c(ccc(c1)C(=O)C)OCCCN1CCC(CC1)c1noc2c1ccc(c2)F)OC
• Canonical SMILES: COc1cc(ccc1OCCCN1CCC(CC1)c1noc2c1ccc(c2)F)C(=O)C
• InChI: InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
• InChIKey: XMXHEBAFVSFQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-one
• IUPAC传统名: zomaril; iloperidone
• 别名: Fanapta; Zomaril; Iloperidone(Fanapt); 1-[4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]ethanone; HP 873; Fanapt; Iloperidone; 1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-one

登记号

• CAS号: 133454-47-4
• MDL号: MFCD00866688
• PubChem SID: 162037626
• PubChem CID: 71360

理论计算性质

• Acid pKa: 16.14218
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.84725976
• LogD (pH = 7.4): 2.5979548
• Log P: 3.2213526
• 摩尔折射率: 116.6455 cm^3
• 极化性: 45.462933 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Off-White Solid
• 熔点: 118-120°C
• 疏水性(logP): 3.916

安全信息

• 保存条件: -20°C; -20°C Freezer, Under Inert Atmosphere

药理学性质

• 作用靶点: Neurological Disease

产品相关信息

• 纯度: 95%
• 成盐信息: Free Base

详细说明

Selleck Chemicals - S1483

Research Area: Schizophrenia
Biological Activity:
Iloperidone (Fanapt, Fanapta, Zomaril) is an atypical antipsychotic for the treatment of schizophrenia. Iloperidone is a monoamine directed towards acting upon and antagonizing specific neurotransmitters, particularly multiple dopamine and serotonin receptor subtypes. It is considered an ’atypical’ antipsychotic because of its display of serotonin receptor antagonism, similar to other atypical antipsychotics whereas the older typical antipsychotics are primarily dopamine antagonists. [1]

Toronto Research Chemicals - I267200

Combined dopamine (D2) and serotonin (5HT2) receptor antagonist. Antipsychotic.

参考文献

• http://en.wikipedia.org/wiki/Iloperidone
• Sainati, S.M., et al.: J. Clin. Pharmacol., 35, 713 (1995)
• Szewczak, M.R., et al.: J. Pharmacol. Exp. Ther., 274, 1404 (1995)
• Kongsamut, S., et al.: Eur. J. Pharmacol., 317, 417 (1995)