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

• ChemBase编号: 776615
• 分子式: C29H28FN3O2
• 平均质量: 469.5499232
• 单一同位素质量: 469.21655537
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C/C(=C/c2ccccc2)/C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F
• InChI: InChI=1S/C29H28FN3O2/c1-21(17-22-7-3-2-4-8-22)19-31-13-15-32(16-14-31)26-12-6-11-25-27(26)29(35)33(28(25)34)20-23-9-5-10-24(30)18-23/h2-12,17-18H,13-16,19-20H2,1H3/b21-17+
• InChIKey: PCDGJUJEGRNVTE-HEHNFIMWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(3-fluorobenzyl)-4-{4-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-1-piperazinyl}-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): 3.2414634
• LogD (pH = 7.4): 4.911867
• Log P: 5.317188
• 摩尔折射率: 138.7324 cm^3
• 极化性: 51.304615 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.91
• LOG S: -5.89
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6