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

• ChemBase编号: 348293
• 分子式: C30H29N3O6
• 平均质量: 527.56776
• 单一同位素质量: 527.20563566
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2c(C(=O)C)cccc2)CC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C30H29N3O6/c1-19(34)21-9-4-5-10-22(21)28(35)32-16-14-31(15-17-32)24-12-7-11-23-26(24)30(37)33(29(23)36)18-20-8-6-13-25(38-2)27(20)39-3/h4-13H,14-18H2,1-3H3
• InChIKey: NYYISFXAAJZWEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.479391
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.9201083
• LogD (pH = 7.4): 2.9201095
• Log P: 2.9201095
• 摩尔折射率: 147.5737 cm^3
• 极化性: 54.572346 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.77
• LOG S: -5.08
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 5