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

• ChemBase编号: 395665
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCCC(C2)c2nc3c([nH]2)cccc3)CC(=O)N(C1=O)C
• InChI: InChI=1S/C26H28N4O4/c1-29-22(31)14-26(25(29)33,18-9-3-6-12-21(18)34-2)15-23(32)30-13-7-8-17(16-30)24-27-19-10-4-5-11-20(19)28-24/h3-6,9-12,17H,7-8,13-16H2,1-2H3,(H,27,28)
• InChIKey: NMMRHHMZTXBKHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7275305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.706427
• LogD (pH = 7.4): 1.9017599
• Log P: 1.9050068
• 摩尔折射率: 125.6872 cm^3
• 极化性: 49.88282 Å^3
• 极化表面积: 95.6 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: 2.04
• LOG S: -6.01
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4