3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 593084
• 分子式: C27H31FN2O6
• 平均质量: 498.5432432
• 单一同位素质量: 498.21661494
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCC(Oc2c(OC)cccc2)CC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)Oc1ccccc1OC)c1ccccc1F
• InChI: InChI=1S/C27H31FN2O6/c1-34-16-15-30-25(32)18-27(26(30)33,20-7-3-4-8-21(20)28)17-24(31)29-13-11-19(12-14-29)36-23-10-6-5-9-22(23)35-2/h3-10,19H,11-18H2,1-2H3
• InChIKey: IYCFLRXLHHRILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-{2-[4-(2-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.493336
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8180118
• LogD (pH = 7.4): 1.8180119
• Log P: 1.8180119
• 摩尔折射率: 129.9379 cm^3
• 极化性: 50.35538 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -4.74
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7