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

• ChemBase编号: 495227
• 分子式: C25H22F3N3O2S
• 平均质量: 485.5212896
• 单一同位素质量: 485.13848262
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2sccc2)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1cccc(c1)C(F)(F)F)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C25H22F3N3O2S/c26-25(27,28)18-5-1-4-17(14-18)15-31-23(32)20-7-2-8-21(22(20)24(31)33)30-11-9-29(10-12-30)16-19-6-3-13-34-19/h1-8,13-14H,9-12,15-16H2
• InChIKey: OPLMZGWMWVIJSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-[4-(2-thienylmethyl)-1-piperazinyl]-2-[3-(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): 2.9644606
• LogD (pH = 7.4): 4.6593766
• Log P: 5.1119385
• 摩尔折射率: 126.779 cm^3
• 极化性: 46.016468 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: 5.29
• LOG S: -5.87
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5