3-(2-methoxyphenyl)-3-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 328058
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(OC)CCC1)c1c(OC)cccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1OC
• InChI: InChI=1S/C20H26N2O5/c1-21-17(23)11-20(19(21)25,15-8-4-5-9-16(15)27-3)12-18(24)22-10-6-7-14(13-22)26-2/h4-5,8-9,14H,6-7,10-13H2,1-3H3
• InChIKey: BOPIJQKNVLWWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-3-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methoxyphenyl)-3-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolidine-2,5-dione
• 别名: 3-(2-methoxyphenyl)-3-[2-(3-methoxy-1-piperidinyl)-2-oxoethyl]-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.552507
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4886631
• LogD (pH = 7.4): 0.48866323
• Log P: 0.48866323
• 摩尔折射率: 98.9485 cm^3
• 极化性: 38.55464 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.6
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3