3-({[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase ID: 863325
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H21N3O3/c25-21(19-12-20(27-23-19)17-7-2-1-3-8-17)24-11-5-9-18(14-24)26-15-16-6-4-10-22-13-16/h1-4,6-8,10,12-13,18H,5,9,11,14-15H2
• InChIKey: JSEJWPUSEVMURF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• Synonyms: 3-[({1-[(5-phenyl-3-isoxazolyl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4541018
• LogD (pH = 7.4): 2.5134249
• Log P: 2.5142503
• Molar Refractivity: 101.7239 cm^3
• Polarizability: 39.81064 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.87
• LOG S: -1.29
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5