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

• ChemBase编号: 451083
• 分子式: C26H24F3N3O2S
• 平均质量: 499.5478696
• 单一同位素质量: 499.15413268
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(ccs2)C)CC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1Cc1ccc(cc1)C(F)(F)F)N1CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C26H24F3N3O2S/c1-17-9-14-35-22(17)16-30-10-12-31(13-11-30)21-4-2-3-20-23(21)25(34)32(24(20)33)15-18-5-7-19(8-6-18)26(27,28)29/h2-9,14H,10-13,15-16H2,1H3
• InChIKey: NXDUZECNZJQREE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-{4-[(3-methyl-2-thienyl)methyl]-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): 3.127335
• LogD (pH = 7.4): 4.8947268
• Log P: 5.62536
• 摩尔折射率: 131.8202 cm^3
• 极化性: 47.762363 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: 5.74
• LOG S: -6.34
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5