1-{[1-(4-ethylbenzenesulfonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 545258
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)C(=O)O)CCC1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C17H22N4O4S/c1-2-13-5-7-15(8-6-13)26(24,25)21-9-3-4-14(11-21)10-20-12-16(17(22)23)18-19-20/h5-8,12,14H,2-4,9-11H2,1H3,(H,22,23)
• InChIKey: BERLBCWGBSYWJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-ethylbenzenesulfonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(4-ethylbenzenesulfonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[(4-ethylphenyl)sulfonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0245562
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.05326443
• LogD (pH = 7.4): -1.0845541
• Log P: 2.3870761
• 摩尔折射率: 108.0363 cm^3
• 极化性: 37.48105 Å^3
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.4
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 5