2-(5-{[2-(4-fluorophenyl)piperidin-1-yl]methyl}-1,2-oxazol-3-yl)pyridine

• ChemBase ID: 686369
• Molecular Formular: C20H20FN3O
• Molecular Mass: 337.3907032
• Monoisotopic Mass: 337.1590405
• SMILES: n1c(cc(o1)CN1C(c2ccc(cc2)F)CCCC1)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H20FN3O/c21-16-9-7-15(8-10-16)20-6-2-4-12-24(20)14-17-13-19(23-25-17)18-5-1-3-11-22-18/h1,3,5,7-11,13,20H,2,4,6,12,14H2
• InChIKey: NGOYLEMZDXFGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[2-(4-fluorophenyl)piperidin-1-yl]methyl}-1,2-oxazol-3-yl)pyridine
• IUPAC Traditional name: 2-(5-{[2-(4-fluorophenyl)piperidin-1-yl]methyl}-1,2-oxazol-3-yl)pyridine
• Synonyms: 2-(5-{[2-(4-fluorophenyl)-1-piperidinyl]methyl}-3-isoxazolyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9520926
• LogD (pH = 7.4): 3.669953
• Log P: 4.177751
• Molar Refractivity: 94.7967 cm^3
• Polarizability: 37.460842 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.36
• LOG S: -2.67
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4