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

• ChemBase编号: 330160
• 分子式: C27H23F4N3O2
• 平均质量: 497.4840328
• 单一同位素质量: 497.17263987
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(F)ccc2)CC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C27H23F4N3O2/c28-21-4-1-3-19(15-21)16-32-11-13-33(14-12-32)23-6-2-5-22-24(23)26(36)34(25(22)35)17-18-7-9-20(10-8-18)27(29,30)31/h1-10,15H,11-14,16-17H2
• InChIKey: HZFMEXLXWGQRBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-[4-(3-fluorobenzyl)-1-piperazinyl]-2-[4-(trifluoromethyl)benzyl]-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): 3.784647
• LogD (pH = 7.4): 5.181488
• Log P: 5.341759
• 摩尔折射率: 130.1055 cm^3
• 极化性: 47.02445 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: 5.79
• LOG S: -6.34
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5