N-[1-(benzenesulfonyl)piperidin-4-yl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 548153
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2c(nc(nc2)C)C)CC1)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NC1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H22N4O3S/c1-13-17(12-19-14(2)20-13)18(23)21-15-8-10-22(11-9-15)26(24,25)16-6-4-3-5-7-16/h3-7,12,15H,8-11H2,1-2H3,(H,21,23)
• InChIKey: GOJZNWOCAXCUMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(benzenesulfonyl)piperidin-4-yl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(benzenesulfonyl)piperidin-4-yl]-2,4-dimethylpyrimidine-5-carboxamide
• 别名: 2,4-dimethyl-N-[1-(phenylsulfonyl)piperidin-4-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.717994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73802525
• LogD (pH = 7.4): 0.7382817
• Log P: 0.7382852
• 摩尔折射率: 99.3856 cm^3
• 极化性: 38.290817 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.11
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3