4-(6-fluoro-1,2-benzoxazol-3-yl)-1-(2-{2-methyl-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-3-yl}ethyl)piperidin-1-ium-1-olate

• ChemBase编号: 177556
• 分子式: C23H27FN4O3
• 平均质量: 426.4838832
• 单一同位素质量: 426.20671896
• SMILES: C1CCn2c(C1)nc(c(c2=O)CC[N+]1(CCC(CC1)c1noc2c1ccc(c2)F)[O-])C
• Canonical SMILES: Fc1ccc2c(c1)onc2C1CC[N+](CC1)([O-])CCc1c(C)nc2n(c1=O)CCCC2
• InChI: InChI=1S/C23H27FN4O3/c1-15-18(23(29)27-10-3-2-4-21(27)25-15)9-13-28(30)11-7-16(8-12-28)22-19-6-5-17(24)14-20(19)31-26-22/h5-6,14,16H,2-4,7-13H2,1H3
• InChIKey: CQQKMRDMDXQQRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-fluoro-1,2-benzoxazol-3-yl)-1-(2-{2-methyl-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-3-yl}ethyl)piperidin-1-ium-1-olate
• IUPAC传统名: 4-(6-fluoro-1,2-benzoxazol-3-yl)-1-(2-{2-methyl-4-oxo-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-3-yl}ethyl)piperidin-1-ium-1-olate
• 别名: 3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-oxido-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; Risperidone N-Oxide

登记号

• CAS号: 832747-55-4
• PubChem SID: 164233466
• PubChem CID: 71744282

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5030006
• LogD (pH = 7.4): 1.5032429
• Log P: 1.503246
• 摩尔折射率: 116.5941 cm^3
• 极化性: 44.146194 Å^3
• 极化表面积: 85.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 161-164°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - R525010

Risperidone (R525000) impurity.

参考文献

• El-Sherif, Z., et al.: J. Pharm. Biomed. Anal., 36, 975 (2005)
• Sattanathan, P., et al.: J. Pharm. Biomed. Anal., 40, 598 (2005)