2-{2-ethoxy-4-[(4-fluoropiperidin-1-yl)methyl]phenoxy}propanoic acid

• ChemBase编号: 728231
• 分子式: C17H24FNO4
• 平均质量: 325.3751632
• 单一同位素质量: 325.16893647
• SMILES: O(c1c(cc(CN2CCC(CC2)F)cc1)OCC)C(C(=O)O)C
• Canonical SMILES: CCOc1cc(ccc1OC(C(=O)O)C)CN1CCC(CC1)F
• InChI: InChI=1S/C17H24FNO4/c1-3-22-16-10-13(11-19-8-6-14(18)7-9-19)4-5-15(16)23-12(2)17(20)21/h4-5,10,12,14H,3,6-9,11H2,1-2H3,(H,20,21)
• InChIKey: NCTGLWJICBZTPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethoxy-4-[(4-fluoropiperidin-1-yl)methyl]phenoxy}propanoic acid
• IUPAC传统名: 2-{2-ethoxy-4-[(4-fluoropiperidin-1-yl)methyl]phenoxy}propanoic acid
• 别名: 2-{2-ethoxy-4-[(4-fluoropiperidin-1-yl)methyl]phenoxy}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.1654758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51801145
• LogD (pH = 7.4): -0.60131615
• Log P: -0.5195567
• 摩尔折射率: 84.8864 cm^3
• 极化性: 32.98344 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: 1.86
• LOG S: -5.23
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7