1-ethyl-3-{2-[4-(1-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 321937
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCC(CC1)C(O)CC)c1c(C)cccc1
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CC)c1ccccc1C)O
• InChI: InChI=1S/C23H32N2O4/c1-4-19(26)17-10-12-24(13-11-17)20(27)14-23(18-9-7-6-8-16(18)3)15-21(28)25(5-2)22(23)29/h6-9,17,19,26H,4-5,10-15H2,1-3H3
• InChIKey: ORYZTWNYCQKKRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-{2-[4-(1-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-ethyl-3-{2-[4-(1-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione
• 别名: 1-ethyl-3-{2-[4-(1-hydroxypropyl)-1-piperidinyl]-2-oxoethyl}-3-(2-methylphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 14.955621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8157325
• LogD (pH = 7.4): 1.8157326
• Log P: 1.8157326
• 摩尔折射率: 111.5055 cm^3
• 极化性: 43.217316 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.79
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4