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

• ChemBase编号: 581024
• 分子式: C15H19F2NO2
• 平均质量: 283.3136664
• 单一同位素质量: 283.13838529
• SMILES: c1(CCC2CN(CC(=O)O)CCC2)c(F)cccc1F
• Canonical SMILES: OC(=O)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C15H19F2NO2/c16-13-4-1-5-14(17)12(13)7-6-11-3-2-8-18(9-11)10-15(19)20/h1,4-5,11H,2-3,6-10H2,(H,19,20)
• InChIKey: ZGPIBDXUWZTGMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3147622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4612254
• LogD (pH = 7.4): 0.46005908
• Log P: 0.46120864
• 摩尔折射率: 72.4161 cm^3
• 极化性: 27.535765 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -6.38
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5