3-(2-methoxyphenyl)-1-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase编号: 388860
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(CCC1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCCC(C2)C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C20H26N2O4/c1-14-7-6-10-22(13-14)18(24)12-20(11-17(23)21(2)19(20)25)15-8-4-5-9-16(15)26-3/h4-5,8-9,14H,6-7,10-13H2,1-3H3
• InChIKey: PQCIRQGLIPLOSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methoxyphenyl)-1-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• 别名: 3-(2-methoxyphenyl)-1-methyl-3-[2-(3-methyl-1-piperidinyl)-2-oxoethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.552507
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2854129
• LogD (pH = 7.4): 1.2854131
• Log P: 1.2854131
• 摩尔折射率: 97.3074 cm^3
• 极化性: 37.83581 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.51
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3