1-[(1-phenylmethanesulfonylpiperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 571753
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)C(=O)O)CCC1)Cc1ccccc1
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C16H20N4O4S/c21-16(22)15-11-19(18-17-15)9-14-7-4-8-20(10-14)25(23,24)12-13-5-2-1-3-6-13/h1-3,5-6,11,14H,4,7-10,12H2,(H,21,22)
• InChIKey: NSTQZAYSGGDKKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-phenylmethanesulfonylpiperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-[(1-phenylmethanesulfonylpiperidin-3-yl)methyl]-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{[1-(benzylsulfonyl)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): -1.2491182
• LogD (pH = 7.4): -2.280408
• Log P: 1.1912223
• 摩尔折射率: 102.9815 cm^3
• 极化性: 35.76014 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: 1.26
• LOG S: -2.94
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 5