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

• ChemBase编号: 860297
• 分子式: C23H24FN3O4
• 平均质量: 425.4527632
• 单一同位素质量: 425.17508448
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)COC)CC1)CCc1ccc(F)cc1
• Canonical SMILES: COCC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3O4/c1-31-15-20(28)26-13-11-25(12-14-26)19-4-2-3-18-21(19)23(30)27(22(18)29)10-9-16-5-7-17(24)8-6-16/h2-8H,9-15H2,1H3
• InChIKey: SPNFIIGNZRCTQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.813065
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0808706
• LogD (pH = 7.4): 2.0808716
• Log P: 2.0808716
• 摩尔折射率: 114.9988 cm^3
• 极化性: 42.342346 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: 2.37
• LOG S: -3.55
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5