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

• ChemBase编号: 554832
• 分子式: C14H20N6O3
• 平均质量: 320.347
• 单一同位素质量: 320.15968853
• SMILES: n1c(noc1C(C)C)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: CC(c1onc(n1)N1CCCC(C1)Cn1nnc(c1)C(=O)O)C
• InChI: InChI=1S/C14H20N6O3/c1-9(2)12-15-14(17-23-12)19-5-3-4-10(6-19)7-20-8-11(13(21)22)16-18-20/h8-10H,3-7H2,1-2H3,(H,21,22)
• InChIKey: HYNNBPPUTSZDKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0247405
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.23319356
• LogD (pH = 7.4): -1.2644843
• Log P: 2.2071457
• 摩尔折射率: 95.0756 cm^3
• 极化性: 30.295637 Å^3
• 极化表面积: 110.17 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: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.96
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 5