3-(2-fluorophenoxymethyl)-N-(1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 779819
• 分子式: C15H18FN5O2
• 平均质量: 319.3341232
• 单一同位素质量: 319.14445306
• SMILES: C(=O)(Nc1nc[nH]n1)N1CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1F)Nc1n[nH]cn1
• InChI: InChI=1S/C15H18FN5O2/c16-12-5-1-2-6-13(12)23-9-11-4-3-7-21(8-11)15(22)19-14-17-10-18-20-14/h1-2,5-6,10-11H,3-4,7-9H2,(H2,17,18,19,20,22)
• InChIKey: NNIRRKQFCDANLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenoxymethyl)-N-(1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(2-fluorophenoxymethyl)-N-(1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: 3-[(2-fluorophenoxy)methyl]-N-1H-1,2,4-triazol-3-yl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.834398
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9180868
• LogD (pH = 7.4): 1.9029223
• Log P: 1.9182838
• 摩尔折射率: 85.1184 cm^3
• 极化性: 30.792475 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 1.98
• LOG S: -3.22
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4