1-(2-methoxyethyl)-3-(3-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase编号: 433847
• 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)CCOC)(CC(=O)N1CCC(CC1)C)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)C)c1cccc(c1)OC
• InChI: InChI=1S/C22H30N2O5/c1-16-7-9-23(10-8-16)19(25)14-22(17-5-4-6-18(13-17)29-3)15-20(26)24(21(22)27)11-12-28-2/h4-6,13,16H,7-12,14-15H2,1-3H3
• InChIKey: JAAPANZTUQRTIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.58518
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1604838
• LogD (pH = 7.4): 1.160484
• Log P: 1.160484
• 摩尔折射率: 108.4279 cm^3
• 极化性: 42.223083 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: 2.0
• LOG S: -3.52
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5