N-{1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 767327
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(nc(N2CCC(NS(=O)(=O)C)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H22N4O3S/c1-12-11-16(19-17(18-12)14-5-3-4-6-15(14)22)21-9-7-13(8-10-21)20-25(2,23)24/h3-6,11,13,20,22H,7-10H2,1-2H3
• InChIKey: CERGWRWIGMORRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.3476367
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5780042
• LogD (pH = 7.4): 1.5224568
• Log P: 1.7309605
• 摩尔折射率: 107.8745 cm^3
• 极化性: 37.96659 Å^3
• 极化表面积: 95.42 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: 2
• Log P: 1.91
• LOG S: -2.02
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3