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

• ChemBase编号: 850557
• 分子式: C26H24F3N3O3S
• 平均质量: 515.5472696
• 单一同位素质量: 515.1490473
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)C(c1sccc1)C
• Canonical SMILES: CC(N1C(=O)c2c(C1=O)cccc2N1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F)c1cccs1
• InChI: InChI=1S/C26H24F3N3O3S/c1-17(22-6-3-15-36-22)32-24(33)20-4-2-5-21(23(20)25(32)34)31-13-11-30(12-14-31)16-18-7-9-19(10-8-18)35-26(27,28)29/h2-10,15,17H,11-14,16H2,1H3
• InChIKey: LPMHPHROUUHJRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(thiophen-2-yl)ethyl]-4-(4-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[1-(thiophen-2-yl)ethyl]-4-(4-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-1-yl)isoindole-1,3-dione
• 别名: 2-[1-(2-thienyl)ethyl]-4-{4-[4-(trifluoromethoxy)benzyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2706757
• LogD (pH = 7.4): 5.8220525
• Log P: 6.0817766
• 摩尔折射率: 128.2944 cm^3
• 极化性: 48.588306 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.74
• LOG S: -5.9
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6