3-ethyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 832007
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: c1(C(=O)NC2CN(c3ncc(C(F)(F)F)cc3)CCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c1-2-12-8-14(26-23-12)16(25)22-13-4-3-7-24(10-13)15-6-5-11(9-21-15)17(18,19)20/h5-6,8-9,13H,2-4,7,10H2,1H3,(H,22,25)
• InChIKey: DOBSWRLZFUZOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-ethyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1,2-oxazole-5-carboxamide
• 别名: 3-ethyl-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.581998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.605942
• LogD (pH = 7.4): 2.7909465
• Log P: 2.7939775
• 摩尔折射率: 90.4301 cm^3
• 极化性: 32.3279 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -6.27
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3