N-[1-(1-acetylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-phenylmethanesulfonamide

• ChemBase编号: 711079
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(NS(=O)(=O)Cc2ccccc2)n(ncc1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)n1nccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O3S/c1-14(22)20-11-8-16(9-12-20)21-17(7-10-18-21)19-25(23,24)13-15-5-3-2-4-6-15/h2-7,10,16,19H,8-9,11-13H2,1H3
• InChIKey: GGVLYLMFFWTUPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-acetylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-phenylmethanesulfonamide
• IUPAC传统名: N-[2-(1-acetylpiperidin-4-yl)pyrazol-3-yl]-1-phenylmethanesulfonamide
• 别名: N-[1-(1-acetylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.526306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.006505403
• LogD (pH = 7.4): -0.0063945567
• Log P: -0.0061011356
• 摩尔折射率: 105.3566 cm^3
• 极化性: 37.277298 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.08
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4