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

• ChemBase编号: 740728
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: c1(nc(on1)CN1CC(CCc2cc(C(F)(F)F)ccc2)CCC1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O2/c19-18(20,21)14-5-1-3-12(9-14)6-7-13-4-2-8-25(10-13)11-15-23-17(16(22)26)24-27-15/h1,3,5,9,13H,2,4,6-8,10-11H2,(H2,22,26)
• InChIKey: JNAXHISDKHWXSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.420224
• 摩尔折射率: 95.1674 cm^3
• 极化性: 34.516907 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
• Acid pKa: 12.183404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.980728
• LogD (pH = 7.4): 3.2944932

Provided by Chembridge

• 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
• 质子受体: 5
• 质子供体: 1