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

• ChemBase编号: 165677
• 分子式: C23H23FN4O3
• 平均质量: 422.4521232
• 单一同位素质量: 422.17541884
• SMILES: c1(cccn2c1nc(c(c2=O)CCN1CCC(CC1)c1noc2c1ccc(c2)F)C)O
• Canonical SMILES: Fc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)cccc2O
• InChI: InChI=1S/C23H23FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h2-5,9,13,15,29H,6-8,10-12H2,1H3
• InChIKey: MLGMRYPFEBQSBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one Hydrochloride; 6,7,8,9-Dehydro 9-Hydroxy Risperidone Hydrochloride; 6,7,8,9-Dehydro Paliperidone Hydrochloride

登记号

• CAS号: 170359-61-2
• PubChem SID: 162259810
• PubChem CID: 44602517

理论计算性质

• Acid pKa: 9.77098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5493092
• LogD (pH = 7.4): 1.1251154
• Log P: 2.221451
• 摩尔折射率: 117.703 cm^3
• 极化性: 44.055798 Å^3
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D229975

A derivative of Paliperidone as neurotransmitter antagonist useful as antipsychotic.

参考文献

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• Doran, A., et al.: Drug Metab. Dispos., 33,