3-(2-methoxyphenyl)-3-{2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 356708
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(c2c(OC)cccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1OC
• InChI: InChI=1S/C25H29N3O5/c1-26-22(29)16-25(24(26)31,18-8-4-6-10-20(18)32-2)17-23(30)28-14-12-27(13-15-28)19-9-5-7-11-21(19)33-3/h4-11H,12-17H2,1-3H3
• InChIKey: VAPSTMXGVAQAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-3-{2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methoxyphenyl)-3-{2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-1-methylpyrrolidine-2,5-dione
• 别名: 3-(2-methoxyphenyl)-3-{2-[4-(2-methoxyphenyl)-1-piperazinyl]-2-oxoethyl}-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.552507
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6504132
• LogD (pH = 7.4): 1.6506399
• Log P: 1.6506428
• 摩尔折射率: 123.7056 cm^3
• 极化性: 47.40978 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -4.4
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4