N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-ethyl-1,2-oxazole-5-carboxamide

• ChemBase ID: 590319
• Molecular Formular: C18H22ClN3O2
• Molecular Mass: 347.83918
• Monoisotopic Mass: 347.14005464
• SMILES: c1(C(=O)NC2CN(Cc3ccc(Cl)cc3)CCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-2-15-10-17(24-21-15)18(23)20-16-4-3-9-22(12-16)11-13-5-7-14(19)8-6-13/h5-8,10,16H,2-4,9,11-12H2,1H3,(H,20,23)
• InChIKey: ONCUSHQNKMJJRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-ethyl-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-ethyl-1,2-oxazole-5-carboxamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3-ethyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.582139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7098129
• LogD (pH = 7.4): 2.8898628
• Log P: 2.9767416
• Molar Refractivity: 95.2187 cm^3
• Polarizability: 36.079155 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.88
• LOG S: -4.05
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4