2-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-6-methylpyridin-3-ol

• ChemBase ID: 518863
• Molecular Formular: C17H19FN2O
• Molecular Mass: 286.3439632
• Monoisotopic Mass: 286.14814146
• SMILES: c1(nc(ccc1O)C)CN(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(Cc1nc(C)ccc1O)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN2O/c1-3-10-20(11-14-5-7-15(18)8-6-14)12-16-17(21)9-4-13(2)19-16/h3-9,21H,1,10-12H2,2H3
• InChIKey: MWFGIMIMVRKZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-6-methylpyridin-3-ol
• IUPAC Traditional name: 2-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-6-methylpyridin-3-ol
• Synonyms: 2-{[allyl(4-fluorobenzyl)amino]methyl}-6-methylpyridin-3-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.9
• LOG S: -3.61
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 1.6488283
• LogD (pH = 7.4): 3.0030077
• Log P: 3.0043774
• Molar Refractivity: 82.4857 cm^3
• Polarizability: 31.52891 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.360846
• H Acceptors: 3
• H Donor: 1