1-(2,6-difluorobenzenesulfonyl)-3-(4-methyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 754036
• 分子式: C15H17F2N3O2S
• 平均质量: 341.3761864
• 单一同位素质量: 341.10095424
• SMILES: S(=O)(=O)(N1CC(c2c(cn[nH]2)C)CCC1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1S(=O)(=O)N1CCCC(C1)c1[nH]ncc1C)F
• InChI: InChI=1S/C15H17F2N3O2S/c1-10-8-18-19-14(10)11-4-3-7-20(9-11)23(21,22)15-12(16)5-2-6-13(15)17/h2,5-6,8,11H,3-4,7,9H2,1H3,(H,18,19)
• InChIKey: YGUYYEGXFPOIKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-difluorobenzenesulfonyl)-3-(4-methyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-(2,6-difluorobenzenesulfonyl)-3-(4-methyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(2,6-difluorophenyl)sulfonyl]-3-(4-methyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.374174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.284286
• LogD (pH = 7.4): 2.2844296
• Log P: 2.2844312
• 摩尔折射率: 83.812 cm^3
• 极化性: 31.728619 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.44
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2