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

• ChemBase编号: 483530
• 分子式: C28H24F3N3O5
• 平均质量: 539.5024696
• 单一同位素质量: 539.16680554
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1ccc2c(c1)OCO2)N1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C28H24F3N3O5/c29-28(30,31)39-20-7-4-18(5-8-20)15-32-10-12-33(13-11-32)22-3-1-2-21-25(22)27(36)34(26(21)35)16-19-6-9-23-24(14-19)38-17-37-23/h1-9,14H,10-13,15-17H2
• InChIKey: MCEXMOPHOPFJBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-1-yl)isoindole-1,3-dione
• 别名: 2-(1,3-benzodioxol-5-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): 3.5638978
• LogD (pH = 7.4): 5.1155705
• Log P: 5.3755536
• 摩尔折射率: 132.7526 cm^3
• 极化性: 50.580723 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: 5.35
• LOG S: -4.89
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6