3-(2-chlorophenyl)-3-{2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl}-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 349598
• 分子式: C23H24ClN3O4
• 平均质量: 441.90736
• 单一同位素质量: 441.14553394
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(c2c(O)cccc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1O)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C23H24ClN3O4/c1-25-20(29)14-23(22(25)31,16-6-2-3-7-17(16)24)15-21(30)27-12-10-26(11-13-27)18-8-4-5-9-19(18)28/h2-9,28H,10-15H2,1H3
• InChIKey: IOEYYMWIBKDEJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.198195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2661555
• LogD (pH = 7.4): 2.2657726
• Log P: 2.2664647
• 摩尔折射率: 117.5649 cm^3
• 极化性: 44.8703 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.4
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4