N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 773090
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1nc(no1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N7O2/c26-18(15-12-25(24-22-15)11-13-5-4-8-19-9-13)20-10-16-21-17(23-27-16)14-6-2-1-3-7-14/h1-3,6-7,12-13,19H,4-5,8-11H2,(H,20,26)
• InChIKey: BNXHABYINDAMGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.329468
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.973614
• LogD (pH = 7.4): -1.4157766
• Log P: 1.1351684
• Molar Refractivity: 121.7639 cm^3
• Polarizability: 37.725285 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.37
• LOG S: -2.19
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 6