N-(piperidin-1-yl)-2-(tridecafluorohexyl)benzamide

• ChemBase编号: 96128
• 分子式: C18H15F13N2O
• 平均质量: 522.3037416
• 单一同位素质量: 522.09767997
• SMILES: N(N1CCCCC1)C(=O)c1c(cccc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NN1CCCCC1
• InChI: InChI=1S/C18H15F13N2O/c19-13(20,14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31)11-7-3-2-6-10(11)12(34)32-33-8-4-1-5-9-33/h2-3,6-7H,1,4-5,8-9H2,(H,32,34)
• InChIKey: BVBULBBZCCFHQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(piperidin-1-yl)-2-(tridecafluorohexyl)benzamide
• IUPAC传统名: N-(piperidin-1-yl)-2-(tridecafluorohexyl)benzamide
• 别名: N-piperidino-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzamide

登记号

• MDL号: MFCD02180612
• PubChem SID: 162082777
• PubChem CID: 2781004

理论计算性质

• Acid pKa: 13.964266
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.9245925
• LogD (pH = 7.4): 5.924608
• Log P: 5.9246087
• 摩尔折射率: 89.6855 cm^3
• 极化性: 32.68807 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false