5-[(dimethylamino)methyl]-2-(3-fluoropyridin-4-yl)phenol

• ChemBase ID: 554011
• Molecular Formular: C14H15FN2O
• Molecular Mass: 246.2801032
• Monoisotopic Mass: 246.11684133
• SMILES: c1(c2c(F)cncc2)c(cc(CN(C)C)cc1)O
• Canonical SMILES: CN(Cc1ccc(c(c1)O)c1ccncc1F)C
• InChI: InChI=1S/C14H15FN2O/c1-17(2)9-10-3-4-12(14(18)7-10)11-5-6-16-8-13(11)15/h3-8,18H,9H2,1-2H3
• InChIKey: YCOQHTBGDFGFFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethylamino)methyl]-2-(3-fluoropyridin-4-yl)phenol
• IUPAC Traditional name: 5-[(dimethylamino)methyl]-2-(3-fluoropyridin-4-yl)phenol
• Synonyms: 5-[(dimethylamino)methyl]-2-(3-fluoropyridin-4-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.937908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5328017
• LogD (pH = 7.4): 1.2161547
• Log P: 1.6634716
• Molar Refractivity: 69.7773 cm^3
• Polarizability: 27.686049 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.81
• LOG S: -0.95
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3