1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(methanesulfonylmethyl)piperidine

• ChemBase编号: 492731
• 分子式: C17H22FN3O2S
• 平均质量: 351.4388832
• 单一同位素质量: 351.14167618
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C17H22FN3O2S/c1-24(22,23)12-13-3-2-8-21(10-13)11-15-9-19-20-17(15)14-4-6-16(18)7-5-14/h4-7,9,13H,2-3,8,10-12H2,1H3,(H,19,20)
• InChIKey: PXDYSGBOMUCATB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(methanesulfonylmethyl)piperidine
• IUPAC传统名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(methanesulfonylmethyl)piperidine
• 别名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[(methylsulfonyl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.501387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.007513124
• LogD (pH = 7.4): 1.4127997
• Log P: 1.5846158
• 摩尔折射率: 93.9009 cm^3
• 极化性: 37.435703 Å^3
• 极化表面积: 66.06 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.69
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5