N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 468552
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c26-18(17-12-25(24-23-17)11-14-5-4-8-20-9-14)21-10-16-13-27-19(22-16)15-6-2-1-3-7-15/h1-3,6-7,12-14,20H,4-5,8-11H2,(H,21,26)
• InChIKey: WSRWAIRUYPDWSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.502887
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8320543
• LogD (pH = 7.4): -1.3596098
• Log P: 1.2069852
• Molar Refractivity: 121.6985 cm^3
• Polarizability: 38.572174 Å^3
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.69
• LOG S: -2.46
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 6