3-({[3-(4-fluorophenoxy)propyl](methyl)amino}methyl)-N-methylpyridin-2-amine

• ChemBase ID: 445871
• Molecular Formular: C17H22FN3O
• Molecular Mass: 303.3744832
• Monoisotopic Mass: 303.17469056
• SMILES: c1(c(nccc1)NC)CN(CCCOc1ccc(F)cc1)C
• Canonical SMILES: CNc1ncccc1CN(CCCOc1ccc(cc1)F)C
• InChI: InChI=1S/C17H22FN3O/c1-19-17-14(5-3-10-20-17)13-21(2)11-4-12-22-16-8-6-15(18)7-9-16/h3,5-10H,4,11-13H2,1-2H3,(H,19,20)
• InChIKey: NYWJBPCYIOACSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(4-fluorophenoxy)propyl](methyl)amino}methyl)-N-methylpyridin-2-amine
• IUPAC Traditional name: 3-({[3-(4-fluorophenoxy)propyl](methyl)amino}methyl)-N-methylpyridin-2-amine
• Synonyms: 3-{[[3-(4-fluorophenoxy)propyl](methyl)amino]methyl}-N-methylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.008800803
• LogD (pH = 7.4): 1.813098
• Log P: 2.610917
• Molar Refractivity: 88.5851 cm^3
• Polarizability: 33.06222 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.65
• LOG S: -3.52
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 8