1-ethyl-3-{2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 521329
• 分子式: C25H27F3N4O3
• 平均质量: 488.5020896
• 单一同位素质量: 488.2035254
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCN(Cc2ncccc2)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)Cc1ccccn1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H27F3N4O3/c1-2-32-22(34)16-24(23(32)35,18-6-5-7-19(14-18)25(26,27)28)15-21(33)31-12-10-30(11-13-31)17-20-8-3-4-9-29-20/h3-9,14H,2,10-13,15-17H2,1H3
• InChIKey: CNKXILSMVRRUDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-{2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-ethyl-3-{2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 1-ethyl-3-{2-oxo-2-[4-(2-pyridinylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4966693
• LogD (pH = 7.4): 1.8895562
• Log P: 1.8977941
• 摩尔折射率: 122.9365 cm^3
• 极化性: 46.59928 Å^3
• 极化表面积: 73.82 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: 0
• Log P: 2.78
• LOG S: -4.4
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5