2-fluoro-5-{[(1-methanesulfonylpiperidin-4-yl)carbamoyl]amino}benzamide

• ChemBase编号: 555664
• 分子式: C14H19FN4O4S
• 平均质量: 358.3884632
• 单一同位素质量: 358.11110433
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2cc(C(=O)N)c(cc2)F)CC1)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)N)F)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H19FN4O4S/c1-24(22,23)19-6-4-9(5-7-19)17-14(21)18-10-2-3-12(15)11(8-10)13(16)20/h2-3,8-9H,4-7H2,1H3,(H2,16,20)(H2,17,18,21)
• InChIKey: TZELSHREMKGLGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-{[(1-methanesulfonylpiperidin-4-yl)carbamoyl]amino}benzamide
• IUPAC传统名: 2-fluoro-5-{[(1-methanesulfonylpiperidin-4-yl)carbamoyl]amino}benzamide
• 别名: 2-fluoro-5-[({[1-(methylsulfonyl)piperidin-4-yl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.442853
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1568319
• LogD (pH = 7.4): -1.1568289
• Log P: -1.1568317
• 摩尔折射率: 87.1125 cm^3
• 极化性: 32.86181 Å^3
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.38
• LOG S: -2.14
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 3