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

• ChemBase编号: 403104
• 分子式: C29H28FN3O3
• 平均质量: 485.5493232
• 单一同位素质量: 485.21146999
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(c2c(F)cccc2)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1F)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H28FN3O3/c1-31-26(34)19-29(28(31)36,23-13-11-22(12-14-23)21-7-3-2-4-8-21)20-27(35)33-17-15-32(16-18-33)25-10-6-5-9-24(25)30/h2-14H,15-20H2,1H3
• InChIKey: BKAYKBHKAGMDIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.755912
• LogD (pH = 7.4): 3.7559125
• Log P: 3.7559125
• 摩尔折射率: 136.1318 cm^3
• 极化性: 52.940083 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: 3.72
• LOG S: -6.82
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5