4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 320220
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C(C)(C)C)CC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C26H31N3O4/c1-26(2,3)25(32)28-15-13-27(14-16-28)21-10-6-9-20-22(21)24(31)29(23(20)30)12-11-18-7-5-8-19(17-18)33-4/h5-10,17H,11-16H2,1-4H3
• InChIKey: BZZNSKNUKKTAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(2,2-dimethylpropanoyl)-1-piperazinyl]-2-[2-(3-methoxyphenyl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.754155
• LogD (pH = 7.4): 3.7541564
• Log P: 3.7541564
• 摩尔折射率: 128.4946 cm^3
• 极化性: 48.12441 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.66
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5