N-(5-methanesulfonamido-2-methylphenyl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 323469
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CC(c3nnc[nH]3)CCC2)c(cc1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc[nH]1)Nc1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C16H22N6O3S/c1-11-5-6-13(21-26(2,24)25)8-14(11)19-16(23)22-7-3-4-12(9-22)15-17-10-18-20-15/h5-6,8,10,12,21H,3-4,7,9H2,1-2H3,(H,19,23)(H,17,18,20)
• InChIKey: KBAJXIIVWLILGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.634951
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.31916577
• LogD (pH = 7.4): -0.3211821
• Log P: -0.31892395
• 摩尔折射率: 100.3694 cm^3
• 极化性: 37.508724 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: 0.24
• LOG S: -3.47
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 3