3-[(2-oxopiperidin-3-yl)sulfamoyl]-N-(pyridin-3-yl)benzamide

• ChemBase编号: 758997
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: S(=O)(=O)(NC1C(=O)NCCC1)c1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCCNC1=O)Nc1cccnc1
• InChI: InChI=1S/C17H18N4O4S/c22-16(20-13-5-2-8-18-11-13)12-4-1-6-14(10-12)26(24,25)21-15-7-3-9-19-17(15)23/h1-2,4-6,8,10-11,15,21H,3,7,9H2,(H,19,23)(H,20,22)
• InChIKey: BQKIHNOGHLTBIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-oxopiperidin-3-yl)sulfamoyl]-N-(pyridin-3-yl)benzamide
• IUPAC传统名: 3-[(2-oxopiperidin-3-yl)sulfamoyl]-N-(pyridin-3-yl)benzamide
• 别名: 3-{[(2-oxopiperidin-3-yl)amino]sulfonyl}-N-pyridin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.823089
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.16197473
• LogD (pH = 7.4): 0.18782207
• Log P: 0.18963555
• 摩尔折射率: 96.579 cm^3
• 极化性: 37.07025 Å^3
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.73
• LOG S: -2.62
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 4