3-(2-fluorophenyl)-3-{2-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)pyrrolidine-2,5-dione

• ChemBase编号: 424194
• 分子式: C25H28FN3O5
• 平均质量: 469.5053232
• 单一同位素质量: 469.20129923
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCN(c2ccc(cc2)O)CC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccc(cc1)O)c1ccccc1F
• InChI: InChI=1S/C25H28FN3O5/c1-34-15-14-29-23(32)17-25(24(29)33,20-4-2-3-5-21(20)26)16-22(31)28-12-10-27(11-13-28)18-6-8-19(30)9-7-18/h2-9,30H,10-17H2,1H3
• InChIKey: SPVZCGOLUPAVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-3-{2-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-fluorophenyl)-3-{2-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• 别名: 3-(2-fluorophenyl)-3-{2-[4-(4-hydroxyphenyl)-1-piperazinyl]-2-oxoethyl}-1-(2-methoxyethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 10.298346
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.728415
• LogD (pH = 7.4): 1.7571871
• Log P: 1.7581464
• 摩尔折射率: 124.02 cm^3
• 极化性: 47.06587 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -5.16
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6