2-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-5-(trifluoromethyl)pyridine

• ChemBase编号: 539058
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: n1c(noc1C1CCN(c2ncc(C(F)(F)F)cc2)CC1)C1COCC1
• Canonical SMILES: FC(c1ccc(nc1)N1CCC(CC1)c1onc(n1)C1COCC1)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c18-17(19,20)13-1-2-14(21-9-13)24-6-3-11(4-7-24)16-22-15(23-26-16)12-5-8-25-10-12/h1-2,9,11-12H,3-8,10H2
• InChIKey: ZODAJDXQEKGTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-5-(trifluoromethyl)pyridine
• 别名: 2-{4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-5-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0389447
• LogD (pH = 7.4): 3.2318265
• Log P: 3.2349734
• 摩尔折射率: 90.09 cm^3
• 极化性: 32.193474 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.86
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4