4-ethyl-3-{1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 518363
• 分子式: C14H20F4N4O3
• 平均质量: 368.3272128
• 单一同位素质量: 368.1471534
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)COCC(C(F)F)(F)F)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)C1CCN(CC1)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C14H20F4N4O3/c1-2-22-11(19-20-13(22)24)9-3-5-21(6-4-9)10(23)7-25-8-14(17,18)12(15)16/h9,12H,2-8H2,1H3,(H,20,24)
• InChIKey: WGLMAMJECPWGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(2,2,3,3-tetrafluoropropoxy)acetyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72699875
• LogD (pH = 7.4): 0.7266908
• Log P: 0.7270027
• 摩尔折射率: 78.4902 cm^3
• 极化性: 29.51181 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.52
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6