2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 548401
• 分子式: C17H22N4O5S
• 平均质量: 394.44538
• 单一同位素质量: 394.13109082
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NCc3nc(on3)C)cccc2)CC1)C
• Canonical SMILES: Cc1onc(n1)CNC(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O5S/c1-12-19-16(20-26-12)11-18-17(22)14-5-3-4-6-15(14)25-13-7-9-21(10-8-13)27(2,23)24/h3-6,13H,7-11H2,1-2H3,(H,18,22)
• InChIKey: QCBJLHSDJGJXTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.728521
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.008966176
• LogD (pH = 7.4): -0.008966319
• Log P: -0.008966132
• 摩尔折射率: 98.9997 cm^3
• 极化性: 37.92904 Å^3
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.6
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 5