4-{4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 493477
• 分子式: C28H23ClF3N3O4
• 平均质量: 557.9481296
• 单一同位素质量: 557.13291857
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(cc3c(c2)OCO3)Cl)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1Cc1cccc(c1)C(F)(F)F)N1CCN(CC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C28H23ClF3N3O4/c29-21-13-24-23(38-16-39-24)12-18(21)15-33-7-9-34(10-8-33)22-6-2-5-20-25(22)27(37)35(26(20)36)14-17-3-1-4-19(11-17)28(30,31)32/h1-6,11-13H,7-10,14-16H2
• InChIKey: XFBJYQWOGMPHFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-{[3-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-{4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperazinyl}-2-[3-(trifluoromethyl)benzyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.541029
• LogD (pH = 7.4): 5.3912024
• Log P: 5.4263353
• 摩尔折射率: 140.4608 cm^3
• 极化性: 51.77507 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 5.99
• LOG S: -5.71
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5