1-[3-(2-fluorophenyl)propanoyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 862684
• Molecular Formular: C18H24FNO4
• Molecular Mass: 337.3858632
• Monoisotopic Mass: 337.16893647
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2c(F)cccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)CCc1ccccc1F)C(=O)O
• InChI: InChI=1S/C18H24FNO4/c1-24-12-10-18(17(22)23)9-4-11-20(13-18)16(21)8-7-14-5-2-3-6-15(14)19/h2-3,5-6H,4,7-13H2,1H3,(H,22,23)
• InChIKey: WCSLWZFXOCDVOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-fluorophenyl)propanoyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[3-(2-fluorophenyl)propanoyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[3-(2-fluorophenyl)propanoyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2516246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0047652
• LogD (pH = 7.4): -0.72295433
• Log P: 2.2747233
• Molar Refractivity: 87.8084 cm^3
• Polarizability: 33.835682 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -3.55
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7