4-(2-fluorophenoxy)-1-(2-propoxyacetyl)piperidine-4-carboxylic acid

• ChemBase ID: 843027
• Molecular Formular: C17H22FNO5
• Molecular Mass: 339.3586832
• Monoisotopic Mass: 339.14820103
• SMILES: C1(C(=O)O)(Oc2c(F)cccc2)CCN(C(=O)COCCC)CC1
• Canonical SMILES: CCCOCC(=O)N1CCC(CC1)(Oc1ccccc1F)C(=O)O
• InChI: InChI=1S/C17H22FNO5/c1-2-11-23-12-15(20)19-9-7-17(8-10-19,16(21)22)24-14-6-4-3-5-13(14)18/h3-6H,2,7-12H2,1H3,(H,21,22)
• InChIKey: SLNHDAHPUCUFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenoxy)-1-(2-propoxyacetyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-fluorophenoxy)-1-(2-propoxyacetyl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-fluorophenoxy)-1-(propoxyacetyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5186462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35042498
• LogD (pH = 7.4): -1.7464164
• Log P: 1.6233162
• Molar Refractivity: 84.3103 cm^3
• Polarizability: 32.734764 Å^3
• Polar Surface Area: 76.07 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: 2.29
• LOG S: -3.63
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7