methyl 2-{5-[1-(2-fluoro-5-methylbenzenesulfonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate

• ChemBase编号: 776621
• 分子式: C18H22FN3O4S
• 平均质量: 395.4483832
• 单一同位素质量: 395.13150542
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)F)N1CCC(c2[nH]nc(c2)CC(=O)OC)CC1
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)S(=O)(=O)c1cc(C)ccc1F
• InChI: InChI=1S/C18H22FN3O4S/c1-12-3-4-15(19)17(9-12)27(24,25)22-7-5-13(6-8-22)16-10-14(20-21-16)11-18(23)26-2/h3-4,9-10,13H,5-8,11H2,1-2H3,(H,20,21)
• InChIKey: VKRNTSDCBAECIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{5-[1-(2-fluoro-5-methylbenzenesulfonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate
• IUPAC传统名: methyl 2-{5-[1-(2-fluoro-5-methylbenzenesulfonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate
• 别名: methyl (5-{1-[(2-fluoro-5-methylphenyl)sulfonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate

理论计算性质

JChem

• Acid pKa: 12.130241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2696083
• LogD (pH = 7.4): 2.2696567
• Log P: 2.2696652
• 摩尔折射率: 99.3991 cm^3
• 极化性: 38.313923 Å^3
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.84
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 5