N-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 748600
• 分子式: C13H24N4O2S
• 平均质量: 300.42026
• 单一同位素质量: 300.16199703
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)NS(=O)(=O)C)C
• InChI: InChI=1S/C13H24N4O2S/c1-4-13-14-10(2)12(15-13)9-17-7-5-11(6-8-17)16-20(3,18)19/h11,16H,4-9H2,1-3H3,(H,14,15)
• InChIKey: YDBCCIDHMZOCCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.531396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8972037
• LogD (pH = 7.4): -1.0577345
• Log P: -0.80379236
• 摩尔折射率: 79.5187 cm^3
• 极化性: 31.535612 Å^3
• 极化表面积: 78.09 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -1.54
• 极化表面积: 78.09 Å^2