1-{3-[3-(4-fluorophenoxy)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase ID: 551176
• Molecular Formular: C18H23FN2O4
• Molecular Mass: 350.3846232
• Monoisotopic Mass: 350.16418545
• SMILES: N1(C(=O)C2CN(C(=O)COC)CCC2)CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CC(C1)Oc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O4/c1-24-12-17(22)20-8-2-3-13(9-20)18(23)21-10-16(11-21)25-15-6-4-14(19)5-7-15/h4-7,13,16H,2-3,8-12H2,1H3
• InChIKey: JHNJSBIAWAXEIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(4-fluorophenoxy)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{3-[3-(4-fluorophenoxy)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethanone
• Synonyms: 3-{[3-(4-fluorophenoxy)-1-azetidinyl]carbonyl}-1-(methoxyacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.830074
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7873634
• LogD (pH = 7.4): 0.7873635
• Log P: 0.7873635
• Molar Refractivity: 89.026 cm^3
• Polarizability: 34.50941 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.03
• LOG S: -2.63
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5