N-(1-methanesulfonylpiperidin-4-yl)-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 529688
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NC1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O3S/c1-12-15(20-16(18-12)13-6-4-3-5-7-13)17(22)19-14-8-10-21(11-9-14)25(2,23)24/h3-7,14H,8-11H2,1-2H3,(H,18,20)(H,19,22)
• InChIKey: UTRHVQYZUKJPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• 别名: 5-methyl-N-[1-(methylsulfonyl)piperidin-4-yl]-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.614929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28169206
• LogD (pH = 7.4): 0.28561866
• Log P: 0.28801334
• 摩尔折射率: 106.1905 cm^3
• 极化性: 37.666317 Å^3
• 极化表面积: 95.16 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.57
• 极化表面积: 95.16 Å^2