2-{4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethoxyphenoxy}propanoic acid

• ChemBase编号: 578874
• 分子式: C17H23F2NO4
• 平均质量: 343.3656264
• 单一同位素质量: 343.15951466
• SMILES: C1(CCN(Cc2cc(c(OC(C(=O)O)C)cc2)OCC)CC1)(F)F
• Canonical SMILES: CCOc1cc(ccc1OC(C(=O)O)C)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C17H23F2NO4/c1-3-23-15-10-13(4-5-14(15)24-12(2)16(21)22)11-20-8-6-17(18,19)7-9-20/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,21,22)
• InChIKey: GOMOTYJCHUDNAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethoxyphenoxy}propanoic acid
• IUPAC传统名: 2-{4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethoxyphenoxy}propanoic acid
• 别名: 2-{4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethoxyphenoxy}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.165908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34814292
• LogD (pH = 7.4): 0.13348588
• Log P: 0.34733728
• 摩尔折射率: 84.4568 cm^3
• 极化性: 32.772007 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.96
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7