{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}(pyridin-2-ylmethyl)amine

• ChemBase ID: 342166
• Molecular Formular: C18H16FN3O
• Molecular Mass: 309.3375432
• Monoisotopic Mass: 309.12774037
• SMILES: c1(Oc2c(F)cccc2)c(CNCc2ncccc2)cccn1
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNCc1ccccn1
• InChI: InChI=1S/C18H16FN3O/c19-16-8-1-2-9-17(16)23-18-14(6-5-11-22-18)12-20-13-15-7-3-4-10-21-15/h1-11,20H,12-13H2
• InChIKey: KSMNIMUYRLXFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(2-fluorophenoxy)pyridin-3-yl]methyl}(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: {[2-(2-fluorophenoxy)pyridin-3-yl]methyl}(pyridin-2-ylmethyl)amine
• Synonyms: 1-[2-(2-fluorophenoxy)-3-pyridinyl]-N-(2-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4680058
• LogD (pH = 7.4): 2.9370255
• Log P: 3.1396415
• Molar Refractivity: 85.8533 cm^3
• Polarizability: 33.307346 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.8
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 6