1-(5-fluoro-2-methylbenzenesulfonyl)-3-(4-methyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 704553
• 分子式: C16H20FN3O2S
• 平均质量: 337.4123032
• 单一同位素质量: 337.12602612
• SMILES: S(=O)(=O)(N1CC(c2c(cn[nH]2)C)CCC1)c1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)N1CCCC(C1)c1[nH]ncc1C)C
• InChI: InChI=1S/C16H20FN3O2S/c1-11-5-6-14(17)8-15(11)23(21,22)20-7-3-4-13(10-20)16-12(2)9-18-19-16/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,18,19)
• InChIKey: HNZHTPFGRHTNOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-2-methylbenzenesulfonyl)-3-(4-methyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-(5-fluoro-2-methylbenzenesulfonyl)-3-(4-methyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(5-fluoro-2-methylphenyl)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): 2.6550055
• LogD (pH = 7.4): 2.655149
• Log P: 2.6551507
• 摩尔折射率: 88.6368 cm^3
• 极化性: 33.722942 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: 2.81
• LOG S: -4.46
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2