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

• ChemBase编号: 166282
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: C1CCn2c(C1)nc(c(c2=O)CCN1CCC(CC1)c1noc2c1ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCCC2
• InChI: InChI=1S/C24H30N4O3/c1-16-19(24(29)28-11-4-3-5-22(28)25-16)10-14-27-12-8-17(9-13-27)23-20-7-6-18(30-2)15-21(20)31-26-23/h6-7,15,17H,3-5,8-14H2,1-2H3
• InChIKey: DGIQBNGKAIWZIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(6-methoxy-1,2-benzoxazol-3-yl)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-(6-methoxy-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• 别名: 6,7,8,9-Tetrahydro-3-[2-[4-(6-methoxy-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; 6-Desfluoro-6-methoxy Risperidone

登记号

• CAS号: 1246817-15-1
• PubChem SID: 162260415
• PubChem CID: 71315667

理论计算性质

• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.74244666
• LogD (pH = 7.4): 0.94229317
• Log P: 2.3272479
• 摩尔折射率: 120.796 cm^3
• 极化性: 46.76603 Å^3

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol

详细说明

Toronto Research Chemicals - D289985

Precursor to Risperidone (R525000) impurity.