N-(4-methanesulfonylphenyl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 556627
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)Nc2ccc(S(=O)(=O)C)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(n1)C)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O3S/c1-11-17-15(20-19-11)12-7-9-21(10-8-12)16(22)18-13-3-5-14(6-4-13)25(2,23)24/h3-6,12H,7-10H2,1-2H3,(H,18,22)(H,17,19,20)
• InChIKey: TYLVLZNUZWEOCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.136667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9628334
• LogD (pH = 7.4): 0.9553722
• Log P: 0.96304137
• 摩尔折射率: 97.1175 cm^3
• 极化性: 36.311478 Å^3
• 极化表面积: 108.05 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: 2
• Log P: -0.31
• LOG S: -2.9
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 3