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

• ChemBase编号: 423015
• 分子式: C28H27FN4O3
• 平均质量: 486.5373832
• 单一同位素质量: 486.20671896
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(c2c(F)cccc2)CC1)c1ccccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1F)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C28H27FN4O3/c29-23-8-4-5-9-24(23)31-14-16-32(17-15-31)25(34)18-28(22-6-2-1-3-7-22)19-26(35)33(27(28)36)20-21-10-12-30-13-11-21/h1-13H,14-20H2
• InChIKey: IEVAARXTMIXFDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.566656
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5060372
• LogD (pH = 7.4): 2.6138709
• Log P: 2.6154878
• 摩尔折射率: 133.4513 cm^3
• 极化性: 50.715694 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -5.54
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6