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

• ChemBase编号: 428652
• 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)N1C(CN(CC1)c1ccccc1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC1CN(CCN1C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H31N3O3/c1-22-21-32(26-11-7-4-8-12-26)17-18-33(22)28(35)20-30(19-27(34)31(2)29(30)36)25-15-13-24(14-16-25)23-9-5-3-6-10-23/h3-16,22H,17-21H2,1-2H3
• InChIKey: PDTIMKXQYIXIOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.637486
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.024475
• LogD (pH = 7.4): 4.0297184
• Log P: 4.0297856
• 摩尔折射率: 140.3342 cm^3
• 极化性: 55.154694 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: 3.92
• LOG S: -7.24
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5