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

• ChemBase编号: 366692
• 分子式: C29H29N3O4
• 平均质量: 483.55826
• 单一同位素质量: 483.21580642
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(c2c(O)cccc2)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H29N3O4/c1-30-26(34)19-29(28(30)36,23-13-11-22(12-14-23)21-7-3-2-4-8-21)20-27(35)32-17-15-31(16-18-32)24-9-5-6-10-25(24)33/h2-14,33H,15-20H2,1H3
• InChIKey: QPUUUDSDYVSNAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl}-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl}-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-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): 3.3093362
• LogD (pH = 7.4): 3.3089533
• Log P: 3.3096454
• 摩尔折射率: 137.8963 cm^3
• 极化性: 53.89905 Å^3
• 极化表面积: 81.16 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -7.03
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5