3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 317479
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)C1CCCCC1)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCCC1)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C29H36N4O3/c1-22-8-5-6-12-25(22)29(19-27(35)33(28(29)36)21-23-9-7-13-30-20-23)18-26(34)32-16-14-31(15-17-32)24-10-3-2-4-11-24/h5-9,12-13,20,24H,2-4,10-11,14-19,21H2,1H3
• InChIKey: XSDUOILNKFFJSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-cyclohexyl-1-piperazinyl)-2-oxoethyl]-3-(2-methylphenyl)-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.557655
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1435485
• LogD (pH = 7.4): 1.9878373
• Log P: 2.8943577
• 摩尔折射率: 138.7918 cm^3
• 极化性: 53.919464 Å^3
• 极化表面积: 73.82 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: 3.83
• LOG S: -3.83
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6