1-ethyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 349555
• 分子式: C22H28F3N3O3
• 平均质量: 439.4712296
• 单一同位素质量: 439.20827643
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCN(CC1)CCC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCCN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CC)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O3/c1-3-8-26-9-11-27(12-10-26)18(29)14-21(15-19(30)28(4-2)20(21)31)16-6-5-7-17(13-16)22(23,24)25/h5-7,13H,3-4,8-12,14-15H2,1-2H3
• InChIKey: FFMKRDUDFFCVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-ethyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 1-ethyl-3-[2-oxo-2-(4-propyl-1-piperazinyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.609667
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07625372
• LogD (pH = 7.4): 1.759669
• Log P: 2.1888518
• 摩尔折射率: 110.2756 cm^3
• 极化性: 41.61282 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.08
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3