1-methyl-3-[2-(4-methyl-3-phenylpiperazin-1-yl)-2-oxoethyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 640544
• 分子式: C30H31N3O3
• 平均质量: 481.58544
• 单一同位素质量: 481.23654187
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(N(CC1)C)c1ccccc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(C1)c1ccccc1)C)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H31N3O3/c1-31-17-18-33(21-26(31)24-11-7-4-8-12-24)28(35)20-30(19-27(34)32(2)29(30)36)25-15-13-23(14-16-25)22-9-5-3-6-10-22/h3-16,26H,17-21H2,1-2H3
• InChIKey: BDBPIKHYWBIXSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[2-(4-methyl-3-phenylpiperazin-1-yl)-2-oxoethyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-methyl-3-[2-(4-methyl-3-phenylpiperazin-1-yl)-2-oxoethyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-1-methyl-3-[2-(4-methyl-3-phenyl-1-piperazinyl)-2-oxoethyl]-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): 1.8858628
• LogD (pH = 7.4): 3.324667
• Log P: 3.5063305
• 摩尔折射率: 139.6997 cm^3
• 极化性: 55.546318 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: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -5.43
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5