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

• ChemBase编号: 738934
• 分子式: C29H26F3N3O5
• 平均质量: 553.5290496
• 单一同位素质量: 553.18245561
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CC1COc2c(O1)cccc2)N1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C29H26F3N3O5/c30-29(31,32)40-20-10-8-19(9-11-20)16-33-12-14-34(15-13-33)23-5-3-4-22-26(23)28(37)35(27(22)36)17-21-18-38-24-6-1-2-7-25(24)39-21/h1-11,21H,12-18H2
• InChIKey: SJJXAMNUNRNZQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.5904846
• LogD (pH = 7.4): 5.1423316
• Log P: 5.4024677
• 摩尔折射率: 137.0897 cm^3
• 极化性: 52.410828 Å^3
• 极化表面积: 71.55 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: 6
• 质子供体: 0
• Log P: 5.78
• LOG S: -5.88
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6