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

• ChemBase编号: 675388
• 分子式: C14H18N4O4S2
• 平均质量: 370.44712
• 单一同位素质量: 370.07694708
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: Cc1csc(c1)S(=O)(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C14H18N4O4S2/c1-10-5-13(23-9-10)24(21,22)18-4-2-3-11(7-18)6-17-8-12(14(19)20)15-16-17/h5,8-9,11H,2-4,6-7H2,1H3,(H,19,20)
• InChIKey: RZYPSNLUJMHKGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(4-methylthiophen-2-yl)sulfonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(4-methylthiophen-2-ylsulfonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[(4-methyl-2-thienyl)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): -0.55139524
• LogD (pH = 7.4): -1.5826848
• Log P: 1.8889455
• 摩尔折射率: 99.701 cm^3
• 极化性: 34.435276 Å^3
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.65
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 4