3-(3-methyl-1H-1,2,4-triazol-5-yl)-N-[3-(methylsulfamoyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 333954
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CC(c3nc(n[nH]3)C)CCC2)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)N1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C16H22N6O3S/c1-11-18-15(21-20-11)12-5-4-8-22(10-12)16(23)19-13-6-3-7-14(9-13)26(24,25)17-2/h3,6-7,9,12,17H,4-5,8,10H2,1-2H3,(H,19,23)(H,18,20,21)
• InChIKey: XZLBLOFZUQYHRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-1,2,4-triazol-5-yl)-N-[3-(methylsulfamoyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(5-methyl-2H-1,2,4-triazol-3-yl)-N-[3-(methylsulfamoyl)phenyl]piperidine-1-carboxamide
• 别名: N-{3-[(methylamino)sulfonyl]phenyl}-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.030335
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.158089
• LogD (pH = 7.4): 1.1485837
• Log P: 1.158317
• 摩尔折射率: 100.0145 cm^3
• 极化性: 37.467033 Å^3
• 极化表面积: 120.08 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: 5
• 质子供体: 3
• Log P: -0.74
• LOG S: -2.64
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 3