3-(4-methoxyphenyl)-1-methyl-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 328575
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(CC1)c1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCC(CC2)c2ccccc2)CC(=O)N(C1=O)C
• InChI: InChI=1S/C25H28N2O4/c1-26-22(28)16-25(24(26)30,20-8-10-21(31-2)11-9-20)17-23(29)27-14-12-19(13-15-27)18-6-4-3-5-7-18/h3-11,19H,12-17H2,1-2H3
• InChIKey: JZPHEQLMEGPHRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-1-methyl-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(4-methoxyphenyl)-1-methyl-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 3-(4-methoxyphenyl)-1-methyl-3-[2-oxo-2-(4-phenyl-1-piperidinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.637417
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3412633
• LogD (pH = 7.4): 2.3412633
• Log P: 2.3412633
• 摩尔折射率: 117.4794 cm^3
• 极化性: 45.569096 Å^3
• 极化表面积: 66.92 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: 2.7
• LOG S: -5.23
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4