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

• ChemBase编号: 177559
• 分子式: C24H27FN4O4
• 平均质量: 454.4939832
• 单一同位素质量: 454.20163358
• SMILES: C1CCn2c(C1)nc(c(c2=O)CCOC(=O)N1CCC(CC1)c1noc2c1ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)onc2C1CCN(CC1)C(=O)OCCc1c(C)nc2n(c1=O)CCCC2
• InChI: InChI=1S/C24H27FN4O4/c1-15-18(23(30)29-10-3-2-4-21(29)26-15)9-13-32-24(31)28-11-7-16(8-12-28)22-19-6-5-17(25)14-20(19)33-27-22/h5-6,14,16H,2-4,7-13H2,1H3
• InChIKey: XDVWOEVAHOSPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-3-yl}ethyl 4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carboxylate
• IUPAC传统名: 2-{2-methyl-4-oxo-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-3-yl}ethyl 4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carboxylate
• 别名: 2-[2-Methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-3-yl]ethyl-4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-carboxylate; Risperidone Carboxylate Impurity

登记号

• PubChem SID: 164233469
• PubChem CID: 71752085

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.473794
• LogD (pH = 7.4): 2.4738064
• Log P: 2.4738066
• 摩尔折射率: 120.444 cm^3
• 极化性: 46.254036 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - R525025

Risperidone (R525000) impurity.