3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-(4-methyl-3-phenylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase编号: 730603
• 分子式: C26H30FN3O4
• 平均质量: 467.5325032
• 单一同位素质量: 467.22203468
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(N(CC1)C)c1ccccc1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C(C1)c1ccccc1)C)c1ccccc1F
• InChI: InChI=1S/C26H30FN3O4/c1-28-12-13-29(18-22(28)19-8-4-3-5-9-19)23(31)16-26(20-10-6-7-11-21(20)27)17-24(32)30(25(26)33)14-15-34-2/h3-11,22H,12-18H2,1-2H3
• InChIKey: IUEVABAAUVNAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-(4-methyl-3-phenylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-(4-methyl-3-phenylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• 别名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-(4-methyl-3-phenyl-1-piperazinyl)-2-oxoethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.493336
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33436385
• LogD (pH = 7.4): 1.7731681
• Log P: 1.9548317
• 摩尔折射率: 125.8234 cm^3
• 极化性: 48.632915 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.46
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6