N-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 464171
• 分子式: C16H21FN4O2S
• 平均质量: 352.4269432
• 单一同位素质量: 352.13692515
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C16H21FN4O2S/c1-24(22,23)20-15-5-7-21(8-6-15)11-13-10-18-19-16(13)12-3-2-4-14(17)9-12/h2-4,9-10,15,20H,5-8,11H2,1H3,(H,18,19)
• InChIKey: SVCKABURFWKYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methanesulfonamide

理论计算性质

JChem

• 摩尔折射率: 91.6953 cm^3
• 极化性: 36.745773 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.531639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2504508
• LogD (pH = 7.4): 0.45140162
• Log P: 0.9196674

Provided by Chembridge

• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -1.7