2-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-3-methoxyphenol

• ChemBase ID: 754835
• Molecular Formular: C17H18FNO2
• Molecular Mass: 287.3287232
• Monoisotopic Mass: 287.13215704
• SMILES: N1(Cc2c(O)cccc2OC)C(CC1)c1ccc(cc1)F
• Canonical SMILES: COc1cccc(c1CN1CCC1c1ccc(cc1)F)O
• InChI: InChI=1S/C17H18FNO2/c1-21-17-4-2-3-16(20)14(17)11-19-10-9-15(19)12-5-7-13(18)8-6-12/h2-8,15,20H,9-11H2,1H3
• InChIKey: MJBMEAWRNOLJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-3-methoxyphenol
• IUPAC Traditional name: 2-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-3-methoxyphenol
• Synonyms: 2-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-3-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.792549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0858313
• LogD (pH = 7.4): 2.7523983
• Log P: 2.981681
• Molar Refractivity: 80.4404 cm^3
• Polarizability: 30.851562 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.33
• LOG S: -2.56
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4