3-(2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 342526
• 分子式: C25H28FN3O4
• 平均质量: 453.5059232
• 单一同位素质量: 453.20638461
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(Cc2cc(F)ccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCN(CC2)Cc2cccc(c2)F)CC(=O)N(C1=O)C
• InChI: InChI=1S/C25H28FN3O4/c1-27-22(30)15-25(24(27)32,20-8-3-4-9-21(20)33-2)16-23(31)29-12-10-28(11-13-29)17-18-6-5-7-19(26)14-18/h3-9,14H,10-13,15-17H2,1-2H3
• InChIKey: AERWBYYGEYVWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• 别名: 3-{2-[4-(3-fluorobenzyl)-1-piperazinyl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.552507
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8967944
• LogD (pH = 7.4): 1.7490321
• Log P: 1.7843689
• 摩尔折射率: 121.5729 cm^3
• 极化性: 46.782066 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.28
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5