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

• ChemBase编号: 716541
• 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(Cc2ccc(C(F)(F)F)cc2)CC1)Cc1cscc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1cscc1)N1CCN(CC1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H22F3N3O2S/c26-25(27,28)19-6-4-17(5-7-19)14-29-9-11-30(12-10-29)21-3-1-2-20-22(21)24(33)31(23(20)32)15-18-8-13-34-16-18/h1-8,13,16H,9-12,14-15H2
• InChIKey: RMLLXQSFOWVYOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(thiophen-3-ylmethyl)-4-(4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(thiophen-3-ylmethyl)-4-(4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)isoindole-1,3-dione
• 别名: 2-(3-thienylmethyl)-4-{4-[4-(trifluoromethyl)benzyl]-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): 3.028078
• LogD (pH = 7.4): 4.6481495
• Log P: 4.9794993
• 摩尔折射率: 126.9949 cm^3
• 极化性: 46.014004 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: true

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