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

• ChemBase编号: 555573
• 分子式: C28H25ClFN3O4
• 平均质量: 521.9672032
• 单一同位素质量: 521.1517622
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(cc3c(c2)OCO3)Cl)CC1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C28H25ClFN3O4/c29-22-15-25-24(36-17-37-25)14-19(22)16-31-9-11-32(12-10-31)23-6-2-5-21-26(23)28(35)33(27(21)34)8-7-18-3-1-4-20(30)13-18/h1-6,13-15H,7-12,16-17H2
• InChIKey: JZVMNGDPPAFRLG-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-[2-(3-fluorophenyl)ethyl]-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-[2-(3-fluorophenyl)ethyl]isoindole-1,3-dione
• 别名: 4-{4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperazinyl}-2-[2-(3-fluorophenyl)ethyl]-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): 4.094078
• LogD (pH = 7.4): 4.9446754
• Log P: 4.9798503
• 摩尔折射率: 139.4585 cm^3
• 极化性: 52.191223 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: 5.57
• LOG S: -5.18
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6