1-{[1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 854876
• 分子式: C16H20N4O5
• 平均质量: 348.3538
• 单一同位素质量: 348.14336976
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2oc(cc2)OCC)CCC1)C(=O)O
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C16H20N4O5/c1-2-24-14-6-5-13(25-14)15(21)19-7-3-4-11(8-19)9-20-10-12(16(22)23)17-18-20/h5-6,10-11H,2-4,7-9H2,1H3,(H,22,23)
• InChIKey: AIRVRNPKCQTPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{[1-(5-ethoxy-2-furoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0243976
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4179704
• LogD (pH = 7.4): -2.4492602
• Log P: 1.02237
• 摩尔折射率: 98.1706 cm^3
• 极化性: 32.772686 Å^3
• 极化表面积: 110.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.67
• 极化表面积: 110.69 Å^2
• 可自由旋转的化学键: 6