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

• ChemBase编号: 655450
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: n1c(noc1CN1CCC(C(=O)N)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O2/c17-16(18,19)12-3-1-11(2-4-12)15-21-13(25-22-15)9-23-7-5-10(6-8-23)14(20)24/h1-4,10H,5-9H2,(H2,20,24)
• InChIKey: IROSJECASWILKU-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-4-carboxamide
• IUPAC传统名: 1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-4-carboxamide
• 别名: 1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.820696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55378383
• LogD (pH = 7.4): 2.1204734
• Log P: 2.391755
• 摩尔折射率: 96.1327 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: 1.07
• LOG S: -2.42
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4