1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 775955
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4cc(ccc4)C)ccc3)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C)C
• InChI: InChI=1S/C26H29N3O3/c1-4-23-27-18(3)24(32-23)26(31)29-13-7-11-21(16-29)25(30)28-22-12-6-10-20(15-22)19-9-5-8-17(2)14-19/h5-6,8-10,12,14-15,21H,4,7,11,13,16H2,1-3H3,(H,28,30)
• InChIKey: YLNTWJCSICLESN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-N-(3'-methyl-3-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9120677
• LogD (pH = 7.4): 3.9120681
• Log P: 3.9120684
• Molar Refractivity: 125.8584 cm^3
• Polarizability: 48.338783 Å^3
• Polar Surface Area: 75.44 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: 4.16
• LOG S: -7.37
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4