4-(4-butanoylpiperazin-1-yl)-2-[(2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 320595
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)CCC)CC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CCCC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C25H29N3O5/c1-4-7-21(29)27-14-12-26(13-15-27)19-10-6-9-18-22(19)25(31)28(24(18)30)16-17-8-5-11-20(32-2)23(17)33-3/h5-6,8-11H,4,7,12-16H2,1-3H3
• InChIKey: ALEVBHOGYWAHPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-butanoylpiperazin-1-yl)-2-[(2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(4-butanoylpiperazin-1-yl)-2-[(2,3-dimethoxyphenyl)methyl]isoindole-1,3-dione
• 别名: 4-(4-butyryl-1-piperazinyl)-2-(2,3-dimethoxybenzyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.653391
• LogD (pH = 7.4): 2.653392
• Log P: 2.653392
• 摩尔折射率: 125.7283 cm^3
• 极化性: 46.982437 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.72
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 3