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

• ChemBase编号: 169123
• 分子式: C35H39F2N5O3
• 平均质量: 615.7126664
• 单一同位素质量: 615.30209657
• SMILES: C1CCn2c(C1)nc(c(c2=O)CCN1CCC(CC1)C(=O)c1c(cc(cc1)F)N1CCC(CC1)c1c2c(on1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc(c(c1)N1CCC(CC1)c1noc2c1ccc(c2)F)C(=O)C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCCC2
• InChI: InChI=1S/C35H39F2N5O3/c1-22-27(35(44)42-14-3-2-4-32(42)38-22)13-17-40-15-9-24(10-16-40)34(43)28-7-5-25(36)20-30(28)41-18-11-23(12-19-41)33-29-8-6-26(37)21-31(29)45-39-33/h5-8,20-21,23-24H,2-4,9-19H2,1H3
• InChIKey: KFSXRPYSFQCHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-{4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]benzoyl}piperidin-1-yl)ethyl]-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[2-(4-{4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]benzoyl}piperidin-1-yl)ethyl]-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-[2-[4-{4-Fluoro-2-[4-(6-fluorobenzo[d]soxazol-3-yl)piperidin-1-yl]benzolyl]piperidin-1-yl]ethyl-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one; 3-[2-[4-[4-Fluoro-2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]benzolyl]piperidin-1-yl]ethyl-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one (Risperidone Impurity)

登记号

• CAS号: 1329796-66-8
• PubChem SID: 162263255
• PubChem CID: 71316829

理论计算性质

• Acid pKa: 16.660307
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2572107
• LogD (pH = 7.4): 4.0191374
• Log P: 4.7057166
• 摩尔折射率: 171.3932 cm^3
• 极化性: 64.6855 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 143-146°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - F591590

Risperidone (R525000) impurity.