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

• ChemBase编号: 332262
• 分子式: C22H30N2O5
• 平均质量: 402.484
• 单一同位素质量: 402.21547207
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C(CCOC)CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COCCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C22H30N2O5/c1-23-19(25)14-22(21(23)27,16-7-9-18(29-3)10-8-16)15-20(26)24-12-5-4-6-17(24)11-13-28-2/h7-10,17H,4-6,11-15H2,1-3H3
• InChIKey: OEKDREYDZRSRNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.637411
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9931912
• LogD (pH = 7.4): 0.99319166
• Log P: 0.99319166
• 摩尔折射率: 108.4149 cm^3
• 极化性: 42.223053 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: 1.74
• LOG S: -3.34
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5