3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidine

• ChemBase ID: 573953
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C17H19N7O/c1-22-12-18-20-16(22)13-6-5-9-23(10-13)17(25)15-11-24(21-19-15)14-7-3-2-4-8-14/h2-4,7-8,11-13H,5-6,9-10H2,1H3
• InChIKey: OHUVJVIEJKAIHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-(4-methyl-1,2,4-triazol-3-yl)-1-(1-phenyl-1,2,3-triazole-4-carbonyl)piperidine
• Synonyms: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0553019
• LogD (pH = 7.4): 1.055458
• Log P: 1.05546
• Molar Refractivity: 95.4271 cm^3
• Polarizability: 35.1549 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.27
• LOG S: -2.74
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 3