3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 412377
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(CC1)C1CCCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCN(CC2)C2CCCCC2)CC(=O)N(C1=O)C
• InChI: InChI=1S/C24H33N3O4/c1-25-21(28)16-24(23(25)30,19-10-6-7-11-20(19)31-2)17-22(29)27-14-12-26(13-15-27)18-8-4-3-5-9-18/h6-7,10-11,18H,3-5,8-9,12-17H2,1-2H3
• InChIKey: FVUFQOQZNSSKML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• 别名: 3-[2-(4-cyclohexyl-1-piperazinyl)-2-oxoethyl]-3-(2-methoxyphenyl)-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.552507
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9625665
• LogD (pH = 7.4): 0.8109459
• Log P: 1.7164643
• 摩尔折射率: 117.7581 cm^3
• 极化性: 45.99174 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 2.88
• LOG S: -3.13
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4