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

• ChemBase编号: 367567
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c1(c2c(no1)cccc2)C(=O)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: O=C(c1onc2c1cccc2)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C17H17N5O4/c23-16(15-12-5-1-2-6-13(12)19-26-15)21-7-3-4-11(8-21)9-22-10-14(17(24)25)18-20-22/h1-2,5-6,10-11H,3-4,7-9H2,(H,24,25)
• InChIKey: BEGGLFADJXJGDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,1-benzoxazole-3-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(2,1-benzoxazole-3-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{[1-(2,1-benzisoxazol-3-ylcarbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0244122
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1067712
• LogD (pH = 7.4): -2.138061
• Log P: 1.3335693
• 摩尔折射率: 102.7123 cm^3
• 极化性: 34.94338 Å^3
• 极化表面积: 114.35 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: 7
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.27
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 4