3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 580249
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: c1(nc(no1)CN1CC(CCc2c(C(F)(F)F)cccc2)CCC1)C(=O)N
• Canonical SMILES: NC(=O)c1onc(n1)CN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O2/c19-18(20,21)14-6-2-1-5-13(14)8-7-12-4-3-9-25(10-12)11-15-23-17(16(22)26)27-24-15/h1-2,5-6,12H,3-4,7-11H2,(H2,22,26)
• InChIKey: BXPAMVSNAIHTBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)methyl]-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.143177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.680472
• LogD (pH = 7.4): 3.3962576
• Log P: 3.420224
• 摩尔折射率: 95.1674 cm^3
• 极化性: 34.517914 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.69
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7