1-benzyl-3-(2-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase编号: 406323
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(CC1)C)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C26H30N2O3/c1-19-12-14-27(15-13-19)23(29)16-26(22-11-7-6-8-20(22)2)17-24(30)28(25(26)31)18-21-9-4-3-5-10-21/h3-11,19H,12-18H2,1-2H3
• InChIKey: LBNSZLSZYPUNAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(2-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-benzyl-3-(2-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• 别名: 1-benzyl-3-(2-methylphenyl)-3-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.558125
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.603025
• LogD (pH = 7.4): 3.6030252
• Log P: 3.6030252
• 摩尔折射率: 120.575 cm^3
• 极化性: 46.654232 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.24
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5