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

• ChemBase编号: 430943
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(C(=O)c2ccccc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCCC(C2)C(=O)c2ccccc2)CC(=O)N(C1=O)C
• InChI: InChI=1S/C26H28N2O5/c1-27-22(29)15-26(25(27)32,20-12-6-7-13-21(20)33-2)16-23(30)28-14-8-11-19(17-28)24(31)18-9-4-3-5-10-18/h3-7,9-10,12-13,19H,8,11,14-17H2,1-2H3
• InChIKey: IHCDOGCRNNKROT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.391554
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0533311
• LogD (pH = 7.4): 2.0533314
• Log P: 2.0533314
• 摩尔折射率: 122.7388 cm^3
• 极化性: 47.476395 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5