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

• ChemBase编号: 437994
• 分子式: C27H32FN3O5
• 平均质量: 497.5584832
• 单一同位素质量: 497.23259936
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1CCN(c2ccc(cc2)F)CC1)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccc(cc1)F)c1ccccc1OC
• InChI: InChI=1S/C27H32FN3O5/c1-35-17-5-12-31-25(33)19-27(26(31)34,22-6-3-4-7-23(22)36-2)18-24(32)30-15-13-29(14-16-30)21-10-8-20(28)9-11-21/h3-4,6-11H,5,12-19H2,1-2H3
• InChIKey: VANYUZHQCWWYSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.522226
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9630593
• LogD (pH = 7.4): 1.9639883
• Log P: 1.9640001
• 摩尔折射率: 133.3677 cm^3
• 极化性: 50.80037 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -5.83
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7