5-{4-[4-(5-cyano-1H-indol-3-yl)butyl](2H8)piperazin-1-yl}-1-benzofuran-2-carboxamide

• ChemBase编号: 179453
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c1(ccc2c(c1)c(c[nH]2)CCCCN1CCN(CC1)c1ccc2c(c1)cc(o2)C(=O)N)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCCCN1CCN(CC1)c1ccc3c(c1)cc(o3)C(=O)N)c[nH]2
• InChI: InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)
• InChIKey: SGEGOXDYSFKCPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[4-(5-cyano-1H-indol-3-yl)butyl](^2H₈)piperazin-1-yl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{4-[4-(5-cyano-1H-indol-3-yl)butyl](^2H₈)piperazin-1-yl}-1-benzofuran-2-carboxamide
• 别名: 5-[4-[4-(5-Cyano-1H-indol-3-yl)butyl]-1-(piperazinyl-d8)]-2-benzofurancarboxamide; EMD 515259-d8; Vilazodone-d8

登记号

• PubChem SID: 164235363
• PubChem CID: 71752924

理论计算性质

• Acid pKa: 14.192648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7569492
• LogD (pH = 7.4): 2.4867616
• Log P: 3.715304
• 摩尔折射率: 129.7114 cm^3
• 极化性: 50.79029 Å^3
• 极化表面积: 102.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 195-198°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - V265002

Labelled Vilazodone (V265000). It is a combined serotonin specific reuptake inhibitor (SSRI) and 5-HT1A receptor partial agonist currently under clinical evaluation for the treatment of major depression. Antidepressant.

参考文献

• Bartoszyk, G., et al.: Eur. J. Pharmacol., 322, 147 (19970, Heinrich, T., et al.: J. Med. Chem., 47, 4684 (2004)