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

• ChemBase编号: 333373
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1cccc(c1)OC
• InChI: InChI=1S/C26H29N3O6/c1-27-22(30)16-26(25(27)33,19-5-4-6-21(15-19)35-3)17-23(31)28-11-13-29(14-12-28)24(32)18-7-9-20(34-2)10-8-18/h4-10,15H,11-14,16-17H2,1-3H3
• InChIKey: OWKDMJOPXUNXLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.634472
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.84059113
• LogD (pH = 7.4): 0.8405913
• Log P: 0.8405913
• 摩尔折射率: 128.1488 cm^3
• 极化性: 49.130352 Å^3
• 极化表面积: 96.46 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: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.63
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 4