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

• ChemBase编号: 511359
• 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)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1Cc1ccc(cc1)C(F)(F)F)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C25H22F3N3O2S/c26-25(27,28)18-8-6-17(7-9-18)15-31-23(32)20-4-1-5-21(22(20)24(31)33)30-12-10-29(11-13-30)16-19-3-2-14-34-19/h1-9,14H,10-13,15-16H2
• InChIKey: DYPWKLBPOFPODD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-2-{[4-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-2-{[4-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-[4-(2-thienylmethyl)-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): 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: -5.92
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5