3-(3-fluorophenoxymethyl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidine

• ChemBase编号: 717845
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: c1(C(=O)N2CC(COc3cc(F)ccc3)CCC2)[nH]nnc1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C15H17FN4O2/c16-12-4-1-5-13(7-12)22-10-11-3-2-6-20(9-11)15(21)14-8-17-19-18-14/h1,4-5,7-8,11H,2-3,6,9-10H2,(H,17,18,19)
• InChIKey: ZAZXRDKRDKCOEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.132232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.323046
• LogD (pH = 7.4): 0.28326055
• Log P: 1.4116181
• 摩尔折射率: 79.7715 cm^3
• 极化性: 29.446022 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.34
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4