1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 409481
• Molecular Formular: C17H24FNO4
• Molecular Mass: 325.3751632
• Monoisotopic Mass: 325.16893647
• SMILES: C1(C(=O)O)(CN(CCOc2ccc(F)cc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)CCOc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C17H24FNO4/c1-22-11-8-17(16(20)21)7-2-9-19(13-17)10-12-23-15-5-3-14(18)4-6-15/h3-6H,2,7-13H2,1H3,(H,20,21)
• InChIKey: USLVTQQVMMXMNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 84.7665 cm^3
• Polarizability: 32.97508 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.221464
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.31908846
• LogD (pH = 7.4): -0.32171252
• Log P: -0.3179195

供应商提供(Chembridge)

• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 2.47
• LOG S: -5.75