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

• ChemBase编号: 368903
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: C1(=O)c2c(C(=O)N1C)cccc2N1CCN(C(=O)Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C
• InChI: InChI=1S/C21H20FN3O3/c1-23-20(27)16-6-3-7-17(19(16)21(23)28)24-8-10-25(11-9-24)18(26)13-14-4-2-5-15(22)12-14/h2-7,12H,8-11,13H2,1H3
• InChIKey: AXGCJNLWOWXRPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl}-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl}-2-methylisoindole-1,3-dione
• 别名: 4-{4-[(3-fluorophenyl)acetyl]-1-piperazinyl}-2-methyl-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): 2.0761976
• LogD (pH = 7.4): 2.0761986
• Log P: 2.0761986
• 摩尔折射率: 103.8997 cm^3
• 极化性: 37.94966 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -4.25
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3