3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase编号: 330401
• 分子式: C21H27FN2O4
• 平均质量: 390.4484832
• 单一同位素质量: 390.19548557
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(CCC1)C)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)C)c1ccccc1F
• InChI: InChI=1S/C21H27FN2O4/c1-15-6-5-9-23(14-15)18(25)12-21(16-7-3-4-8-17(16)22)13-19(26)24(20(21)27)10-11-28-2/h3-4,7-8,15H,5-6,9-14H2,1-2H3
• InChIKey: JRCQXEZGFNREPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.493336
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5388106
• LogD (pH = 7.4): 1.5388108
• Log P: 1.5388108
• 摩尔折射率: 102.1041 cm^3
• 极化性: 39.399323 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.23
• LOG S: -3.79
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5