3-(4-methoxyphenyl)-1-methyl-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 373557
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(C(=O)CC)CCC1)c1ccc(cc1)OC
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C22H28N2O5/c1-4-18(25)15-6-5-11-24(14-15)20(27)13-22(12-19(26)23(2)21(22)28)16-7-9-17(29-3)10-8-16/h7-10,15H,4-6,11-14H2,1-3H3
• InChIKey: UREHKBPCMXZARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-1-methyl-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(4-methoxyphenyl)-1-methyl-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 3-(4-methoxyphenyl)-1-methyl-3-[2-oxo-2-(3-propionyl-1-piperidinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.59555
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3292536
• LogD (pH = 7.4): 1.3292537
• Log P: 1.3292537
• 摩尔折射率: 107.0997 cm^3
• 极化性: 41.609787 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: 1.54
• LOG S: -3.43
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4