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

• ChemBase编号: 429934
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(c2c(ccc(c2)C)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCN(CC2)c2cc(C)ccc2C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C26H31N3O4/c1-18-9-10-19(2)21(15-18)28-11-13-29(14-12-28)24(31)17-26(16-23(30)27(3)25(26)32)20-7-5-6-8-22(20)33-4/h5-10,15H,11-14,16-17H2,1-4H3
• InChIKey: QNLKUQCDDRHRBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.552507
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8271818
• LogD (pH = 7.4): 2.8350554
• Log P: 2.8351567
• 摩尔折射率: 127.3248 cm^3
• 极化性: 48.402363 Å^3
• 极化表面积: 70.16 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: 2.44
• LOG S: -5.55
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4