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

• ChemBase编号: 675146
• 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(F)cccc2Cl)CC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1CC1COc2c(O1)cccc2)N1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C28H25ClFN3O4/c29-21-6-4-7-22(30)20(21)16-31-11-13-32(14-12-31)23-8-3-5-19-26(23)28(35)33(27(19)34)15-18-17-36-24-9-1-2-10-25(24)37-18/h1-10,18H,11-17H2
• InChIKey: FVVYPDBMFNCLDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl}-2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl}-2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(2-chloro-6-fluorobenzyl)-1-piperazinyl]-2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-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): 3.9943416
• LogD (pH = 7.4): 4.69521
• Log P: 4.718103
• 摩尔折射率: 139.0406 cm^3
• 极化性: 52.201546 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.61
• LOG S: -5.42
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5