1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carboxamide

• ChemBase编号: 462741
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: n1c(noc1CN1CC(C(=O)N)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O2/c17-16(18,19)12-5-3-10(4-6-12)15-21-13(25-22-15)9-23-7-1-2-11(8-23)14(20)24/h3-6,11H,1-2,7-9H2,(H2,20,24)
• InChIKey: ANQIBHSIWWAHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carboxamide
• 别名: 1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.646046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48004138
• LogD (pH = 7.4): 2.1463382
• Log P: 2.5376947
• 摩尔折射率: 95.9787 cm^3
• 极化性: 31.771235 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.43
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4