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

• ChemBase编号: 771084
• 分子式: C25H23F3N4O2S
• 平均质量: 500.5359296
• 单一同位素质量: 500.14938166
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(C(F)(F)F)ccc2)CC1)Cc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H23F3N4O2S/c1-16-15-35-21(29-16)14-32-23(33)19-6-3-7-20(22(19)24(32)34)31-10-8-30(9-11-31)13-17-4-2-5-18(12-17)25(26,27)28/h2-7,12,15H,8-11,13-14H2,1H3
• InChIKey: BAMZVVDWMDMMPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)isoindole-1,3-dione
• 别名: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-{4-[3-(trifluoromethyl)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): 2.8620434
• LogD (pH = 7.4): 3.9876056
• Log P: 4.0623865
• 摩尔折射率: 129.016 cm^3
• 极化性: 46.94066 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.8
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5