4-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 629617
• 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(Cc2cc3c(c(c2)OC)OCO3)CC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1cc(CN2CCN(CC2)c2cccc3c2C(=O)N(C3=O)Cc2ccc(cc2)C(F)(F)F)cc2c1OCO2
• InChI: InChI=1S/C29H26F3N3O5/c1-38-23-13-19(14-24-26(23)40-17-39-24)15-33-9-11-34(12-10-33)22-4-2-3-21-25(22)28(37)35(27(21)36)16-18-5-7-20(8-6-18)29(30,31)32/h2-8,13-14H,9-12,15-17H2,1H3
• InChIKey: GYVYJHBPCBSHKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-{4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-piperazinyl}-2-[4-(trifluoromethyl)benzyl]-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): 3.3648918
• LogD (pH = 7.4): 4.571248
• Log P: 4.6646194
• 摩尔折射率: 142.1192 cm^3
• 极化性: 52.38746 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: 5.19
• LOG S: -5.11
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 5