4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide; butanedioic acid

• ChemBase编号: 177082
• 分子式: C22H32ClN3O7
• 平均质量: 485.95838
• 单一同位素质量: 485.19287806
• SMILES: c1(cc(c2c(c1N)CCO2)C(=O)NC1CCN(CC1)CCCOC)Cl.C(CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCC(=O)O.COCCCN1CCC(CC1)NC(=O)c1cc(Cl)c(c2c1OCC2)N
• InChI: InChI=1S/C18H26ClN3O3.C4H6O4/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14;5-3(6)1-2-4(7)8/h11-12H,2-10,20H2,1H3,(H,21,23);1-2H2,(H,5,6)(H,7,8)
• InChIKey: QZRSNVSQLGRAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide; butanedioic acid
• IUPAC传统名: prucalopride; succinic acid
• 别名: 4-Amino-5-chloro-2,3-dihydro-N-[1-(3-methoxypropyl)-4-piperidinyl]-7-benzofurancarboxamide Butanedioic Acid; R 108512; Resolor; Prucalopride Succinate; Prucalopride Succinat

登记号

• CAS号: 179474-85-2
• PubChem SID: 164232992
• PubChem CID: 9870009

理论计算性质

• Acid pKa: 14.644509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4449213
• LogD (pH = 7.4): -0.8412195
• Log P: 0.7446885
• 摩尔折射率: 100.6711 cm^3
• 极化性: 37.82579 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 196-198°C

安全信息

• 保存条件: Refrigerator

药理学性质

• 作用靶点: Others

产品相关信息

• 成盐信息: Succinat

详细说明

Toronto Research Chemicals - P838950

Prucalopride is a selective 5-HT4 receptor agonist used effective for chronic constipation, but is not currently approved in the U.S. Prucalopride is approved for the treatment of chronic constipation in Europe.

参考文献

• Shah, N., et al.: Am. J. Gastroenterol., 103, 1746 (2008)
• McKinnell, R., et al.: J. Med. Chem., 52, 5330 (2008)
• Shah, N., et al.: Am. J. Gastroenterol., 103, 1746 (2008)