1-methyl-5-[(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]piperidin-2-one

• ChemBase编号: 703883
• 分子式: C20H18F3N5O2
• 平均质量: 417.3844296
• 单一同位素质量: 417.1412595
• SMILES: n1c(noc1c1cnc(NC2CN(C(=O)CC2)C)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCC(CN1C)Nc1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N5O2/c1-28-11-15(6-8-17(28)29)25-16-7-5-13(10-24-16)19-26-18(27-30-19)12-3-2-4-14(9-12)20(21,22)23/h2-5,7,9-10,15H,6,8,11H2,1H3,(H,24,25)
• InChIKey: QWCLJUCUSDGOQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]piperidin-2-one
• IUPAC传统名: 1-methyl-5-[(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]piperidin-2-one
• 别名: 1-methyl-5-[(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 18.444197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4705586
• LogD (pH = 7.4): 3.581936
• Log P: 3.5835683
• 摩尔折射率: 126.3667 cm^3
• 极化性: 38.847763 Å^3
• 极化表面积: 84.15 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: 4.24
• LOG S: -5.86
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5