2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide

• ChemBase编号: 381555
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NCc3nc[nH]c3C)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)NCc1nc[nH]c1C
• InChI: InChI=1S/C18H24N4O4S/c1-13-16(21-12-20-13)11-19-18(23)15-5-3-4-6-17(15)26-14-7-9-22(10-8-14)27(2,24)25/h3-6,12,14H,7-11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: WZBLDBNQQJXXFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.231996
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3603098
• LogD (pH = 7.4): -0.5648546
• Log P: -0.4743335
• 摩尔折射率: 102.0145 cm^3
• 极化性: 39.549477 Å^3
• 极化表面积: 104.39 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: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.69
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5