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

• ChemBase ID: 728231
• Molecular Formular: C17H24FNO4
• Molecular Mass: 325.3751632
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-ethoxy-4-[(4-fluoropiperidin-1-yl)methyl]phenoxy}propanoic acid
• IUPAC Traditional name: 2-{2-ethoxy-4-[(4-fluoropiperidin-1-yl)methyl]phenoxy}propanoic acid
• Synonyms: 2-{2-ethoxy-4-[(4-fluoropiperidin-1-yl)methyl]phenoxy}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1654758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.51801145
• LogD (pH = 7.4): -0.60131615
• Log P: -0.5195567
• Molar Refractivity: 84.8864 cm^3
• Polarizability: 32.98344 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -5.23
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7