N-{[1-(3,3,4,4,4-pentafluorobutyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

• ChemBase编号: 541923
• 分子式: C12H17F5N2O
• 平均质量: 300.268196
• 单一同位素质量: 300.12610427
• SMILES: C(C(CCN1CC(=CCC1)CNC(=O)C)(F)F)(F)(F)F
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)CCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C12H17F5N2O/c1-9(20)18-7-10-3-2-5-19(8-10)6-4-11(13,14)12(15,16)17/h3H,2,4-8H2,1H3,(H,18,20)
• InChIKey: GCUHWEYOOTYFBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3,3,4,4,4-pentafluorobutyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[1-(3,3,4,4,4-pentafluorobutyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}acetamide
• 别名: N-{[1-(3,3,4,4,4-pentafluorobutyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.188972
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.50412995
• LogD (pH = 7.4): 1.1104767
• Log P: 1.4351184
• 摩尔折射率: 64.8206 cm^3
• 极化性: 23.679487 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.74
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5