4-(4-cyclohexanecarbonylpiperazin-1-yl)-2-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 368811
• 分子式: C26H28FN3O3
• 平均质量: 449.5172232
• 单一同位素质量: 449.21146999
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C2CCCCC2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C26H28FN3O3/c27-20-9-4-6-18(16-20)17-30-25(32)21-10-5-11-22(23(21)26(30)33)28-12-14-29(15-13-28)24(31)19-7-2-1-3-8-19/h4-6,9-11,16,19H,1-3,7-8,12-15,17H2
• InChIKey: RABFCOSYPSEJKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclohexanecarbonylpiperazin-1-yl)-2-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(4-cyclohexanecarbonylpiperazin-1-yl)-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(cyclohexylcarbonyl)-1-piperazinyl]-2-(3-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): 4.0798326
• LogD (pH = 7.4): 4.079834
• Log P: 4.079834
• 摩尔折射率: 124.9926 cm^3
• 极化性: 46.396698 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -5.76
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4