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

• ChemBase ID: 376645
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCc1nc(no1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N7O2/c27-19(16-14-26(24-22-16)12-11-25-9-5-2-6-10-25)20-13-17-21-18(23-28-17)15-7-3-1-4-8-15/h1,3-4,7-8,14H,2,5-6,9-13H2,(H,20,27)
• InChIKey: NEEJJKHFUIHSSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.282486
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.90097314
• LogD (pH = 7.4): 0.8671164
• Log P: 2.0771234
• Molar Refractivity: 127.0494 cm^3
• Polarizability: 39.560284 Å^3
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.47
• LOG S: -3.75
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 7