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

• ChemBase编号: 354007
• 分子式: C26H29FN2O4
• 平均质量: 452.5178632
• 单一同位素质量: 452.21113564
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(COc2cc(ccc2)C)CCC1)c1c(F)cccc1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1F
• InChI: InChI=1S/C26H29FN2O4/c1-18-7-5-9-20(13-18)33-17-19-8-6-12-29(16-19)24(31)15-26(14-23(30)28(2)25(26)32)21-10-3-4-11-22(21)27/h3-5,7,9-11,13,19H,6,8,12,14-17H2,1-2H3
• InChIKey: YDASMPOGMOFAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-methyl-3-{2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-fluorophenyl)-1-methyl-3-{2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-fluorophenyl)-1-methyl-3-(2-{3-[(3-methylphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• LogD (pH = 5.5): 3.0382373
• LogD (pH = 7.4): 3.0382376
• Log P: 3.0382376
• 摩尔折射率: 122.1916 cm^3
• 极化性: 47.017143 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
• Acid pKa: 18.542408
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 3.37
• LOG S: -6.04
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0