2-ethoxy-1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 622934
• Molecular Formular: C16H22FNO3
• Molecular Mass: 295.3491832
• Monoisotopic Mass: 295.15837179
• SMILES: N1(C(=O)COCC)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: CCOCC(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C16H22FNO3/c1-2-20-12-16(19)18-9-3-4-13(10-18)11-21-15-7-5-14(17)6-8-15/h5-8,13H,2-4,9-12H2,1H3
• InChIKey: WYHQMQZWFXFLKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-ethoxy-1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]ethanone
• Synonyms: 1-(ethoxyacetyl)-3-[(4-fluorophenoxy)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.821188
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8968208
• LogD (pH = 7.4): 1.8968208
• Log P: 1.8968208
• Molar Refractivity: 78.3811 cm^3
• Polarizability: 30.284569 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.76
• LOG S: -3.71
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6