2-{4-[3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide

• ChemBase编号: 771816
• 分子式: C14H22F3N5O2
• 平均质量: 349.3519896
• 单一同位素质量: 349.17255963
• SMILES: n1(c(nc(n1)CCOC)C1CCN(CC(=O)N)CC1)CC(F)(F)F
• Canonical SMILES: COCCc1nn(c(n1)C1CCN(CC1)CC(=O)N)CC(F)(F)F
• InChI: InChI=1S/C14H22F3N5O2/c1-24-7-4-12-19-13(22(20-12)9-14(15,16)17)10-2-5-21(6-3-10)8-11(18)23/h10H,2-9H2,1H3,(H2,18,23)
• InChIKey: YHKNRQXKJGZXEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide
• 别名: 2-{4-[3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.751745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9383857
• LogD (pH = 7.4): 0.34322104
• Log P: 0.45803234
• 摩尔折射率: 93.4366 cm^3
• 极化性: 30.304527 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.26
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 8