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

• ChemBase编号: 530363
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: n1c(N2CC(Cn3nnc(c3)C(=O)O)CCC2)onc1c1ccccc1
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N6O3/c24-16(25)14-11-23(21-19-14)10-12-5-4-8-22(9-12)17-18-15(20-26-17)13-6-2-1-3-7-13/h1-3,6-7,11-12H,4-5,8-10H2,(H,24,25)
• InChIKey: YOAKJOUSOHHGIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0247874
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.69438684
• LogD (pH = 7.4): -0.38555086
• Log P: 3.1394074
• 摩尔折射率: 116.3719 cm^3
• 极化性: 35.029026 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: 2.56
• LOG S: -3.97
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 5