2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}acetic acid

• ChemBase编号: 623956
• 分子式: C15H19F2NO2
• 平均质量: 283.3136664
• 单一同位素质量: 283.13838529
• SMILES: N1(CC(=O)O)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: OC(=O)CN1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H19F2NO2/c16-13-6-5-11(8-14(13)17)3-4-12-2-1-7-18(9-12)10-15(19)20/h5-6,8,12H,1-4,7,9-10H2,(H,19,20)
• InChIKey: YJSXECOWDMFIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}acetic acid
• IUPAC传统名: {3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}acetic acid
• 别名: {3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.4408234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4611597
• LogD (pH = 7.4): 0.46050644
• Log P: 0.46116236
• 摩尔折射率: 72.4161 cm^3
• 极化性: 27.530668 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: 3.44
• LOG S: -6.27
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5