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

• ChemBase编号: 507091
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC(C)(C)C)CC1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C25H30FN3O2/c1-25(2,3)17-27-12-14-28(15-13-27)21-9-5-8-20-22(21)24(31)29(23(20)30)11-10-18-6-4-7-19(26)16-18/h4-9,16H,10-15,17H2,1-3H3
• InChIKey: NZFQMHJABNRZBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.008594
• LogD (pH = 7.4): 3.7827232
• Log P: 4.650403
• 摩尔折射率: 122.4165 cm^3
• 极化性: 45.570213 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 5.32
• LOG S: -5.02
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6