3-(2-chlorophenyl)-3-{2-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 401035
• 分子式: C26H29ClN2O5
• 平均质量: 484.97186
• 单一同位素质量: 484.17649972
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(COc2ccc(cc2)OC)CCC1)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C26H29ClN2O5/c1-28-23(30)14-26(25(28)32,21-7-3-4-8-22(21)27)15-24(31)29-13-5-6-18(16-29)17-34-20-11-9-19(33-2)10-12-20/h3-4,7-12,18H,5-6,13-17H2,1-2H3
• InChIKey: CDWNJNGNXUQNGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.58943
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8284874
• LogD (pH = 7.4): 2.8284876
• Log P: 2.8284876
• 摩尔折射率: 128.202 cm^3
• 极化性: 49.992275 Å^3
• 极化表面积: 76.15 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: 3.53
• LOG S: -5.33
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6