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

• ChemBase编号: 763428
• 分子式: C25H22FN5O3
• 平均质量: 459.4722832
• 单一同位素质量: 459.17066781
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2nccnc2)CC1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C25H22FN5O3/c26-18-6-4-17(5-7-18)8-11-31-23(32)19-2-1-3-21(22(19)25(31)34)29-12-14-30(15-13-29)24(33)20-16-27-9-10-28-20/h1-7,9-10,16H,8,11-15H2
• InChIKey: RBBRVUMFJSSXRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0596719
• LogD (pH = 7.4): 2.059673
• Log P: 2.059673
• 摩尔折射率: 124.5301 cm^3
• 极化性: 45.55761 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -5.31
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5