3-[(4-fluorophenyl)methyl]-1-(1H-1,2,3-triazole-5-carbonyl)piperidine

• ChemBase编号: 657557
• 分子式: C15H17FN4O
• 平均质量: 288.3200832
• 单一同位素质量: 288.1386394
• SMILES: c1(C(=O)N2CC(Cc3ccc(F)cc3)CCC2)[nH]nnc1
• Canonical SMILES: Fc1ccc(cc1)CC1CCCN(C1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C15H17FN4O/c16-13-5-3-11(4-6-13)8-12-2-1-7-20(10-12)15(21)14-9-17-19-18-14/h3-6,9,12H,1-2,7-8,10H2,(H,17,18,19)
• InChIKey: AGXGSULFIWBRIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-1-(1H-1,2,3-triazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-1-(3H-1,2,3-triazole-4-carbonyl)piperidine
• 别名: 3-(4-fluorobenzyl)-1-(1H-1,2,3-triazol-5-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 6.1322927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9624
• LogD (pH = 7.4): 0.92264205
• Log P: 2.050961
• 摩尔折射率: 78.3777 cm^3
• 极化性: 28.72311 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.57
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3