1-ethyl-3-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine

• ChemBase编号: 599530
• 分子式: C14H17F3N4
• 平均质量: 298.3067896
• 单一同位素质量: 298.14053122
• SMILES: c12n(c(nn2)C2CN(CCC2)CC)cccc1C(F)(F)F
• Canonical SMILES: CCN1CCCC(C1)c1nnc2n1cccc2C(F)(F)F
• InChI: InChI=1S/C14H17F3N4/c1-2-20-7-3-5-10(9-20)12-18-19-13-11(14(15,16)17)6-4-8-21(12)13/h4,6,8,10H,2-3,5,7,9H2,1H3
• InChIKey: KMHSCZZWZDNBJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine
• IUPAC传统名: 1-ethyl-3-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine
• 别名: 3-(1-ethyl-3-piperidinyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

Provided by Chembridge

• LOG S: -2.07
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.99

JChem

• 摩尔折射率: 76.8879 cm^3
• 极化性: 27.120003 Å^3
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2586788
• LogD (pH = 7.4): 0.43194795
• Log P: 1.7993522