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

• ChemBase编号: 731922
• 分子式: C23H24FN3O3
• 平均质量: 409.4533632
• 单一同位素质量: 409.18016986
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)CCC)CC1)Cc1cc(F)ccc1
• Canonical SMILES: CCCC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F
• InChI: InChI=1S/C23H24FN3O3/c1-2-5-20(28)26-12-10-25(11-13-26)19-9-4-8-18-21(19)23(30)27(22(18)29)15-16-6-3-7-17(24)14-16/h3-4,6-9,14H,2,5,10-13,15H2,1H3
• InChIKey: QBUVWVLKGVMMBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-butanoylpiperazin-1-yl)-2-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(4-butanoylpiperazin-1-yl)-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
• 别名: 4-(4-butyryl-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): 3.1114354
• LogD (pH = 7.4): 3.1114364
• Log P: 3.1114364
• 摩尔折射率: 113.0183 cm^3
• 极化性: 41.612713 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.54
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3