1-methanesulfonyl-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-amine

• ChemBase编号: 412791
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: S(=O)(=O)(N1CCC(NCc2nc(no2)c2c(C)cccc2)CC1)C
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H22N4O3S/c1-12-5-3-4-6-14(12)16-18-15(23-19-16)11-17-13-7-9-20(10-8-13)24(2,21)22/h3-6,13,17H,7-11H2,1-2H3
• InChIKey: SSAAWEQRJHKWKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-methanesulfonyl-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-amine
• 别名: N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(methylsulfonyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7426456
• LogD (pH = 7.4): 0.91772544
• Log P: 1.3151891
• 摩尔折射率: 103.0247 cm^3
• 极化性: 36.498394 Å^3
• 极化表面积: 88.33 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: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.1
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4