3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(3-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 432408
• 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)CCOC)(CC(=O)N1CC(c2ccccc2)CCC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)c1ccccc1)c1ccccc1F
• InChI: InChI=1S/C26H29FN2O4/c1-33-15-14-29-24(31)17-26(25(29)32,21-11-5-6-12-22(21)27)16-23(30)28-13-7-10-20(18-28)19-8-3-2-4-9-19/h2-6,8-9,11-12,20H,7,10,13-18H2,1H3
• InChIKey: MCUALZXKYDXEKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(3-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(3-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(3-phenyl-1-piperidinyl)ethyl]-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): 2.6726148
• LogD (pH = 7.4): 2.6726148
• Log P: 2.6726148
• 摩尔折射率: 122.1991 cm^3
• 极化性: 47.105797 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -5.53
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6