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

• ChemBase编号: 425615
• 分子式: C14H19N5O5S
• 平均质量: 369.39616
• 单一同位素质量: 369.11068973
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C14H19N5O5S/c1-9-13(10(2)24-16-9)25(22,23)19-5-3-4-11(7-19)6-18-8-12(14(20)21)15-17-18/h8,11H,3-7H2,1-2H3,(H,20,21)
• InChIKey: PQUKOTQADCZSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0250368
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3157794
• LogD (pH = 7.4): -3.3470674
• Log P: 0.12456301
• 摩尔折射率: 99.5773 cm^3
• 极化性: 33.589584 Å^3
• 极化表面积: 131.42 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: 8
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.42
• 极化表面积: 131.42 Å^2
• 可自由旋转的化学键: 4