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

• ChemBase编号: 792144
• 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(CC1)CC(CC)CC)Cc1c(F)cccc1
• Canonical SMILES: CCC(CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1F)CC
• InChI: InChI=1S/C25H30FN3O2/c1-3-18(4-2)16-27-12-14-28(15-13-27)22-11-7-9-20-23(22)25(31)29(24(20)30)17-19-8-5-6-10-21(19)26/h5-11,18H,3-4,12-17H2,1-2H3
• InChIKey: VJTUOEMXDASJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-ethylbutyl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2-ethylbutyl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(2-ethylbutyl)-1-piperazinyl]-2-(2-fluorobenzyl)-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): 1.8411493
• LogD (pH = 7.4): 3.5437682
• Log P: 4.872878
• 摩尔折射率: 122.4654 cm^3
• 极化性: 45.56788 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 5.65
• LOG S: -4.67
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5