2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}acetamide

• ChemBase编号: 399104
• 分子式: C15H20F2N2O
• 平均质量: 282.3289064
• 单一同位素质量: 282.15436971
• SMILES: c1(CCC2CN(CC(=O)N)CCC2)c(F)cccc1F
• Canonical SMILES: NC(=O)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C15H20F2N2O/c16-13-4-1-5-14(17)12(13)7-6-11-3-2-8-19(9-11)10-15(18)20/h1,4-5,11H,2-3,6-10H2,(H2,18,20)
• InChIKey: OFYVJDYAKAYNDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}acetamide
• 别名: 2-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.629446
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.1566814
• LogD (pH = 7.4): 1.8752204
• Log P: 2.3848944
• 摩尔折射率: 74.2383 cm^3
• 极化性: 28.1978 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.5
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5