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

• ChemBase编号: 314047
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(CN(CC1)c1ccccc1)C)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: CC1CN(CCN1C(=O)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C31H33N3O3/c1-23-11-9-10-16-27(23)31(20-29(36)34(30(31)37)22-25-12-5-3-6-13-25)19-28(35)33-18-17-32(21-24(33)2)26-14-7-4-8-15-26/h3-16,24H,17-22H2,1-2H3
• InChIKey: AEHXFXSCNBIOEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.558119
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6151443
• LogD (pH = 7.4): 4.6203876
• Log P: 4.620455
• 摩尔折射率: 144.8518 cm^3
• 极化性: 55.552475 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.4
• LOG S: -6.0
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6