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

• ChemBase编号: 666083
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)C(=O)O)CCC1)/C=C/c1ccccc1
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C17H20N4O4S/c22-17(23)16-13-20(19-18-16)11-15-7-4-9-21(12-15)26(24,25)10-8-14-5-2-1-3-6-14/h1-3,5-6,8,10,13,15H,4,7,9,11-12H2,(H,22,23)/b10-8+
• InChIKey: BJLLXJBEZUMDMJ-CSKARUKUSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(E)-2-phenylethenesulfonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-({1-[(E)-2-phenylethenesulfonyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• 别名: 1-[(1-{[(E)-2-phenylvinyl]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): -0.7902936
• LogD (pH = 7.4): -1.8215834
• Log P: 1.6500468
• 摩尔折射率: 108.1706 cm^3
• 极化性: 37.411484 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: 1.89
• LOG S: -3.56
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 5