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

• ChemBase编号: 413526
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C16H28N4O2S/c1-23(21,22)19-15-7-9-20(10-8-15)12-14-11-17-18-16(14)13-5-3-2-4-6-13/h11,13,15,19H,2-10,12H2,1H3,(H,17,18)
• InChIKey: OQKPFQTYNFRKMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.53177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9013914
• LogD (pH = 7.4): 0.6901677
• Log P: 0.9887622
• 摩尔折射率: 92.5084 cm^3
• 极化性: 36.386997 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.12
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4