2-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}acetohydrazide

• ChemBase编号: 100217
• 分子式: C13H16ClF3N4O
• 平均质量: 336.7405496
• 单一同位素质量: 336.09647349
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)N1CCC(CC(=O)NN)CC1
• Canonical SMILES: NNC(=O)CC1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H16ClF3N4O/c14-10-6-9(13(15,16)17)7-19-12(10)21-3-1-8(2-4-21)5-11(22)20-18/h6-8H,1-5,18H2,(H,20,22)
• InChIKey: PNYGUKOWGQISNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}acetohydrazide
• IUPAC传统名: 2-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}acetohydrazide
• 别名: 2-{1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}acetohydrazide 97%

登记号

• MDL号: MFCD04038248
• PubChem SID: 162087768
• PubChem CID: 2773904

理论计算性质

• Acid pKa: 11.802782
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.091077
• LogD (pH = 7.4): 2.098155
• Log P: 2.0982618
• 摩尔折射率: 78.685 cm^3
• 极化性: 28.560163 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 198-201°C

安全信息

• 保存注意事项: Irritant