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

• ChemBase编号: 357952
• 分子式: C24H24FN3O3
• 平均质量: 421.4640632
• 单一同位素质量: 421.18016986
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)CCC=C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: C=CCCC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F
• InChI: InChI=1S/C24H24FN3O3/c1-2-3-10-21(29)27-13-11-26(12-14-27)20-9-5-8-19-22(20)24(31)28(23(19)30)16-17-6-4-7-18(25)15-17/h2,4-9,15H,1,3,10-14,16H2
• InChIKey: XWEMAHZLQYSLSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-[4-(pent-4-enoyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-[4-(pent-4-enoyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(3-fluorobenzyl)-4-[4-(4-pentenoyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.82
• LOG S: -4.82
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.252016
• LogD (pH = 7.4): 3.252017
• Log P: 3.252017
• 摩尔折射率: 117.6634 cm^3
• 极化性: 43.200268 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: true
• 质子受体: 4
• 质子供体: 0