N-[(2-aminopyridin-3-yl)methyl]-2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 504795
• 分子式: C19H24N4O4S
• 平均质量: 404.48326
• 单一同位素质量: 404.15182627
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NCc3c(nccc3)N)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)NCc1cccnc1N
• InChI: InChI=1S/C19H24N4O4S/c1-28(25,26)23-11-8-15(9-12-23)27-17-7-3-2-6-16(17)19(24)22-13-14-5-4-10-21-18(14)20/h2-7,10,15H,8-9,11-13H2,1H3,(H2,20,21)(H,22,24)
• InChIKey: FXIQEZAYKVDGSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.066076
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0490761
• LogD (pH = 7.4): -0.1458052
• Log P: -0.089037545
• 摩尔折射率: 107.2892 cm^3
• 极化性: 41.194458 Å^3
• 极化表面积: 114.62 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: 1.04
• LOG S: -3.04
• 极化表面积: 114.62 Å^2
• 可自由旋转的化学键: 5