1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 605931
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(Cc3onc(c3)CC)CCC2)cc1
• Canonical SMILES: CCc1noc(c1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C22H27N5O2/c1-3-18-13-21(29-25-18)15-26-11-4-5-17(14-26)22(28)24-19-6-8-20(9-7-19)27-12-10-23-16(27)2/h6-10,12-13,17H,3-5,11,14-15H2,1-2H3,(H,24,28)
• InChIKey: UFYQRJHRRZNJDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-[4-(2-methylimidazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(3-ethylisoxazol-5-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8851984
• LogD (pH = 7.4): 1.7015678
• Log P: 2.5806444
• Molar Refractivity: 124.0329 cm^3
• Polarizability: 43.237034 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -3.32
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6