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

• ChemBase编号: 379179
• 分子式: C28H34N2O6
• 平均质量: 494.57936
• 单一同位素质量: 494.24168682
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCC(CC1)Oc1ccc(cc1)OC)c1c(C)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)Oc1ccc(cc1)OC)c1ccccc1C
• InChI: InChI=1S/C28H34N2O6/c1-20-6-4-5-7-24(20)28(19-26(32)30(27(28)33)16-17-34-2)18-25(31)29-14-12-23(13-15-29)36-22-10-8-21(35-3)9-11-22/h4-11,23H,12-19H2,1-3H3
• InChIKey: GTSRREFRRRFGTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.579659
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1887312
• LogD (pH = 7.4): 2.1887312
• Log P: 2.1887312
• 摩尔折射率: 134.7627 cm^3
• 极化性: 52.406002 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: 2.84
• LOG S: -4.31
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7