3-(2-methoxyphenyl)-1-methyl-3-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 644358
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(c2c(C)cccc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCCC(C2)c2ccccc2C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C26H30N2O4/c1-18-9-4-5-11-20(18)19-10-8-14-28(17-19)24(30)16-26(15-23(29)27(2)25(26)31)21-12-6-7-13-22(21)32-3/h4-7,9,11-13,19H,8,10,14-17H2,1-3H3
• InChIKey: QFONGCZUIQFAPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-methyl-3-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methoxyphenyl)-1-methyl-3-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-methoxyphenyl)-1-methyl-3-{2-[3-(2-methylphenyl)-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): 2.9326384
• LogD (pH = 7.4): 2.9326386
• Log P: 2.9326386
• 摩尔折射率: 122.4436 cm^3
• 极化性: 47.332718 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: 3.3
• LOG S: -5.62
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4