1-[6-(3-fluoro-4-methoxyphenyl)pyridin-2-yl]ethan-1-ol

• ChemBase ID: 851549
• Molecular Formular: C14H14FNO2
• Molecular Mass: 247.2648632
• Monoisotopic Mass: 247.10085691
• SMILES: n1c(c2cc(c(cc2)OC)F)cccc1C(O)C
• Canonical SMILES: COc1ccc(cc1F)c1cccc(n1)C(O)C
• InChI: InChI=1S/C14H14FNO2/c1-9(17)12-4-3-5-13(16-12)10-6-7-14(18-2)11(15)8-10/h3-9,17H,1-2H3
• InChIKey: UBNKXHDLXZBNIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(3-fluoro-4-methoxyphenyl)pyridin-2-yl]ethan-1-ol
• IUPAC Traditional name: 1-[6-(3-fluoro-4-methoxyphenyl)pyridin-2-yl]ethanol
• Synonyms: 1-[6-(3-fluoro-4-methoxyphenyl)pyridin-2-yl]ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.58
• LOG S: -2.35

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.0919695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6457267
• LogD (pH = 7.4): 2.6564279
• Log P: 2.6565661
• Molar Refractivity: 66.1325 cm^3
• Polarizability: 26.838308 Å^3
• Polar Surface Area: 42.35 Å^2