1-(2,6-dimethylpyridin-3-yl)-3-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]urea

• ChemBase编号: 558341
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S(=O)(=O)(N1C(CCNC(=O)Nc2c(nc(cc2)C)C)CCCC1)C
• Canonical SMILES: O=C(Nc1ccc(nc1C)C)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C16H26N4O3S/c1-12-7-8-15(13(2)18-12)19-16(21)17-10-9-14-6-4-5-11-20(14)24(3,22)23/h7-8,14H,4-6,9-11H2,1-3H3,(H2,17,19,21)
• InChIKey: MOHLBBFFMQSDAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-3-yl)-3-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]urea
• IUPAC传统名: 1-(2,6-dimethylpyridin-3-yl)-3-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]urea
• 别名: N-(2,6-dimethylpyridin-3-yl)-N'-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 12.68271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.61046505
• LogD (pH = 7.4): -0.15386653
• Log P: -0.14317477
• 摩尔折射率: 94.0894 cm^3
• 极化性: 36.496075 Å^3
• 极化表面积: 91.4 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: 1.93
• LOG S: -3.43
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4