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

• ChemBase编号: 536719
• 分子式: C16H22N6O4S
• 平均质量: 394.44868
• 单一同位素质量: 394.14232421
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NCc3nc([nH]n3)N)cccc2)CC1)C
• Canonical SMILES: Nc1[nH]nc(n1)CNC(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H22N6O4S/c1-27(24,25)22-8-6-11(7-9-22)26-13-5-3-2-4-12(13)15(23)18-10-14-19-16(17)21-20-14/h2-5,11H,6-10H2,1H3,(H,18,23)(H3,17,19,20,21)
• InChIKey: UWFMILFJNLEQFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.367636
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.4821607
• LogD (pH = 7.4): -0.50925696
• Log P: -0.46593127
• 摩尔折射率: 100.9781 cm^3
• 极化性: 38.10683 Å^3
• 极化表面积: 143.3 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: 6
• 质子供体: 3
• Log P: -0.51
• LOG S: -2.95
• 极化表面积: 143.3 Å^2
• 可自由旋转的化学键: 5