4-{4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 629860
• 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(Cc2sc(cc2)C)CC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1ccc(s1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C26H24F3N3O2S/c1-17-5-10-20(35-17)16-30-11-13-31(14-12-30)22-4-2-3-21-23(22)25(34)32(24(21)33)15-18-6-8-19(9-7-18)26(27,28)29/h2-10H,11-16H2,1H3
• InChIKey: JCLXSRNHMIRWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-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-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-{4-[(5-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): 3.4182532
• LogD (pH = 7.4): 5.162552
• Log P: 5.7577996
• 摩尔折射率: 131.8353 cm^3
• 极化性: 47.765694 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: 5.79
• LOG S: -6.58
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5