N-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 708448
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCC(CC1)NS(=O)(=O)C)C
• InChI: InChI=1S/C18H26N4O2S/c1-13-4-5-14(2)17(10-13)18-15(11-19-20-18)12-22-8-6-16(7-9-22)21-25(3,23)24/h4-5,10-11,16,21H,6-9,12H2,1-3H3,(H,19,20)
• InChIKey: SANYORWRWJXRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4946239
• LogD (pH = 7.4): 1.2409662
• Log P: 1.8038082
• 摩尔折射率: 101.5613 cm^3
• 极化性: 40.604576 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: 2.0
• LOG S: -2.54
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4