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

• ChemBase编号: 313466
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(c2c(cc(cc2)C)C)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)C)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C31H33N3O3/c1-22-9-14-27(23(2)19-22)33-15-17-34(18-16-33)29(36)21-31(20-28(35)32(3)30(31)37)26-12-10-25(11-13-26)24-7-5-4-6-8-24/h4-14,19H,15-18,20-21H2,1-3H3
• InChIKey: MPBLNKKIDXDISR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-3-{2-[4-(2,4-dimethylphenyl)-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): 4.624962
• LogD (pH = 7.4): 4.63986
• Log P: 4.6400533
• 摩尔折射率: 145.9978 cm^3
• 极化性: 56.84087 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: 4.41
• LOG S: -7.84
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5