1-(2,6-difluorobenzenesulfonyl)-4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazine

• ChemBase编号: 5332
• 分子式: C18H18F2N2O6S2
• 平均质量: 460.4721264
• 单一同位素质量: 460.05743475
• SMILES: c1c2OCCOc2ccc1S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2)F
• InChI: InChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-8-6-21(7-9-22)29(23,24)13-4-5-16-17(12-13)28-11-10-27-16/h1-5,12H,6-11H2
• InChIKey: SHWNKRPMUBFWKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-difluorobenzenesulfonyl)-4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazine
• IUPAC传统名: 1-(2,6-difluorobenzenesulfonyl)-4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazine
• 别名: 1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine

登记号

• PubChem SID: 160968761; 99444163
• PubChem CID: 25210493

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.508744
• LogD (pH = 7.4): 1.508744
• Log P: 1.508744
• 摩尔折射率: 103.4708 cm^3
• 极化性: 41.073395 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.68
• LOG S: -3.39
• 溶解度: 1.89e-01 g/l

详细说明

DrugBank - DB07692

Drug information: experimental