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

• ChemBase编号: 313507
• 分子式: C25H28FN3O3
• 平均质量: 437.5065232
• 单一同位素质量: 437.21146999
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCN(c2ccc(cc2)F)CC1)c1c(C)cccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccc(cc1)F)c1ccccc1C
• InChI: InChI=1S/C25H28FN3O3/c1-3-29-23(31)17-25(24(29)32,21-7-5-4-6-18(21)2)16-22(30)28-14-12-27(13-15-28)20-10-8-19(26)9-11-20/h4-11H,3,12-17H2,1-2H3
• InChIKey: GSIHVASJOALWNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.601593
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9779756
• LogD (pH = 7.4): 2.9789047
• Log P: 2.9789166
• 摩尔折射率: 120.7854 cm^3
• 极化性: 45.633278 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -6.23
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4