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

• ChemBase编号: 755414
• 分子式: C28H25ClFN3O2
• 平均质量: 489.9684032
• 单一同位素质量: 489.16193296
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C/C(=C/c2ccccc2)/Cl)CC1)Cc1c(F)cccc1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1F
• InChI: InChI=1S/C28H25ClFN3O2/c29-22(17-20-7-2-1-3-8-20)19-31-13-15-32(16-14-31)25-12-6-10-23-26(25)28(35)33(27(23)34)18-21-9-4-5-11-24(21)30/h1-12,17H,13-16,18-19H2/b22-17-
• InChIKey: IZOGYXQNRHOERM-XLNRJJMWSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2-[(2-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione
• 别名: 4-{4-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-1-piperazinyl}-2-(2-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): 4.576992
• LogD (pH = 7.4): 5.2870665
• Log P: 5.3105893
• 摩尔折射率: 139.1666 cm^3
• 极化性: 51.30056 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: 5.87
• LOG S: -5.91
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6