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

• ChemBase编号: 727367
• 分子式: C28H28FN3O2
• 平均质量: 457.5392232
• 单一同位素质量: 457.21655537
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(cc2)CC)CC1)Cc1c(F)cccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1F
• InChI: InChI=1S/C28H28FN3O2/c1-2-20-10-12-21(13-11-20)18-30-14-16-31(17-15-30)25-9-5-7-23-26(25)28(34)32(27(23)33)19-22-6-3-4-8-24(22)29/h3-13H,2,14-19H2,1H3
• InChIKey: GZNWPXWNZJQJEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-ethylphenyl)methyl]piperazin-1-yl}-2-[(2-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(4-ethylphenyl)methyl]piperazin-1-yl}-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(4-ethylbenzyl)-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): 3.2121203
• LogD (pH = 7.4): 4.9256334
• Log P: 5.4219007
• 摩尔折射率: 133.774 cm^3
• 极化性: 49.551224 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.93
• LOG S: -5.59
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5