4-(4-fluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,3,6-tetrahydropyridine

• ChemBase ID: 696523
• Molecular Formular: C16H17FN2O
• Molecular Mass: 272.3173832
• Monoisotopic Mass: 272.13249139
• SMILES: c1(onc(c1)C)CN1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1onc(c1)C
• InChI: InChI=1S/C16H17FN2O/c1-12-10-16(20-18-12)11-19-8-6-14(7-9-19)13-2-4-15(17)5-3-13/h2-6,10H,7-9,11H2,1H3
• InChIKey: WORSMSKHKGHJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 4-(4-fluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridine
• Synonyms: 4-(4-fluorophenyl)-1-[(3-methylisoxazol-5-yl)methyl]-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5836845
• LogD (pH = 7.4): 2.2444255
• Log P: 2.6335118
• Molar Refractivity: 78.2097 cm^3
• Polarizability: 28.993143 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.07
• LOG S: -1.95
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3