N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)(2H11)cyclohexane-1-carboxamide

• ChemBase编号: 179570
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1nc(ccc1)N(CCN1CCN(CC1)c1ccccc1OC)C(=O)C1CCCCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CCN(C(=O)C1CCCCC1)c1ccccn1
• InChI: InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
• InChIKey: SBPRIAGPYFYCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)(^2H₁₁)cyclohexane-1-carboxamide
• IUPAC传统名: N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)(^2H₁₁)cyclohexane-1-carboxamide
• 别名: N-[2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl]-N-2-pyridinyl(cyclohexane-d11)carboxamide Trihydrochloride; WAY 100635-d11 Hydrochloride

登记号

• PubChem SID: 164235480
• PubChem CID: 71752990

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.904972
• LogD (pH = 7.4): 4.079087
• Log P: 4.1645226
• 摩尔折射率: 124.4266 cm^3
• 极化性: 47.89474 Å^3
• 极化表面积: 48.91 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 - W498652

Labelled WAY 100635 (W498650). It is not only a potent 5-HT1A antagonist, but also has high affinity and efficacy at the dopamine D4 receptor.

参考文献

• Tenbrink, R., et al.: J. Med. Chem., 39, 2435 (1996)
• Khawaja, X., et al.: J. Neurochem., 98, 134 (1996)
• Martel, J., et al.: Eur. J. Pharmacol., 574, 15 (1996)