2-[2-(4-fluorophenyl)ethyl]-4-{4-[2-(naphthalen-2-yl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 434427
• 分子式: C32H28FN3O3
• 平均质量: 521.5814232
• 单一同位素质量: 521.21146999
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2cc3c(cc2)cccc3)CC1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C32H28FN3O3/c33-26-12-9-22(10-13-26)14-15-36-31(38)27-6-3-7-28(30(27)32(36)39)34-16-18-35(19-17-34)29(37)21-23-8-11-24-4-1-2-5-25(24)20-23/h1-13,20H,14-19,21H2
• InChIKey: BLQJNYNDXWJQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenyl)ethyl]-4-{4-[2-(naphthalen-2-yl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(4-fluorophenyl)ethyl]-4-{4-[2-(naphthalen-2-yl)acetyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(4-fluorophenyl)ethyl]-4-[4-(2-naphthylacetyl)-1-piperazinyl]-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): 5.078809
• LogD (pH = 7.4): 5.0788097
• Log P: 5.0788097
• 摩尔折射率: 149.7175 cm^3
• 极化性: 56.81224 Å^3
• 极化表面积: 60.93 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: 4.99
• LOG S: -7.84
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6