4-{[3-(2-fluorophenoxymethyl)piperidin-1-yl]methyl}pyridine

• ChemBase ID: 499734
• Molecular Formular: C18H21FN2O
• Molecular Mass: 300.3705432
• Monoisotopic Mass: 300.16379152
• SMILES: N1(CC(COc2c(F)cccc2)CCC1)Cc1ccncc1
• Canonical SMILES: Fc1ccccc1OCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C18H21FN2O/c19-17-5-1-2-6-18(17)22-14-16-4-3-11-21(13-16)12-15-7-9-20-10-8-15/h1-2,5-10,16H,3-4,11-14H2
• InChIKey: XSAZSLWNVFQAKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2-fluorophenoxymethyl)piperidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 4-{[3-(2-fluorophenoxymethyl)piperidin-1-yl]methyl}pyridine
• Synonyms: 4-({3-[(2-fluorophenoxy)methyl]-1-piperidinyl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2386327
• LogD (pH = 7.4): 2.0094712
• Log P: 2.9940407
• Molar Refractivity: 85.3636 cm^3
• Polarizability: 33.03397 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.79
• LOG S: -1.47
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5