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

• ChemBase编号: 400963
• 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)N1C(CO)CCCC1)c1c(OC)cccc1
• Canonical SMILES: OCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1OC
• InChI: InChI=1S/C20H26N2O5/c1-21-17(24)11-20(19(21)26,15-8-3-4-9-16(15)27-2)12-18(25)22-10-6-5-7-14(22)13-23/h3-4,8-9,14,23H,5-7,10-13H2,1-2H3
• InChIKey: MLFPKSMBBOEXMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29010516
• LogD (pH = 7.4): 0.2901054
• Log P: 0.2901054
• 摩尔折射率: 98.7983 cm^3
• 极化性: 38.484425 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 1.03
• LOG S: -3.15
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4