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

• ChemBase编号: 354491
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCCCC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(C1=O)C1CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C21H26N2O4/c1-27-17-9-5-15(6-10-17)21(13-18(24)22-11-3-2-4-12-22)14-19(25)23(20(21)26)16-7-8-16/h5-6,9-10,16H,2-4,7-8,11-14H2,1H3
• InChIKey: KHFGADKEYACPGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.57803
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3860047
• LogD (pH = 7.4): 1.3860049
• Log P: 1.3860049
• 摩尔折射率: 100.047 cm^3
• 极化性: 38.950947 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.65
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4