3-(1-butyl-1H-imidazol-2-yl)-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidine

• ChemBase ID: 368184
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-2-3-12-25-14-11-22-20(25)17-8-7-13-26(15-17)21(28)19-16-27(24-23-19)18-9-5-4-6-10-18/h4-6,9-11,14,16-17H,2-3,7-8,12-13,15H2,1H3
• InChIKey: JXJHHSQWKONWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6720788
• LogD (pH = 7.4): 3.3108933
• Log P: 3.3398106
• Molar Refractivity: 109.0845 cm^3
• Polarizability: 41.54047 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.8
• LOG S: -3.5
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6