4-[(2,3-difluoro-6-methoxyphenyl)methyl]piperazine-1-sulfonamide

• ChemBase编号: 364252
• 分子式: C12H17F2N3O3S
• 平均质量: 321.3434864
• 单一同位素质量: 321.09586886
• SMILES: S(=O)(=O)(N1CCN(Cc2c(c(ccc2OC)F)F)CC1)N
• Canonical SMILES: COc1ccc(c(c1CN1CCN(CC1)S(=O)(=O)N)F)F
• InChI: InChI=1S/C12H17F2N3O3S/c1-20-11-3-2-10(13)12(14)9(11)8-16-4-6-17(7-5-16)21(15,18)19/h2-3H,4-8H2,1H3,(H2,15,18,19)
• InChIKey: VVLJPNOIDOROBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]piperazine-1-sulfonamide
• 别名: 4-(2,3-difluoro-6-methoxybenzyl)piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10070065
• LogD (pH = 7.4): 0.15460368
• Log P: 0.15537351
• 摩尔折射率: 74.1937 cm^3
• 极化性: 29.215088 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -1.62
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 3