4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methylphenyl)methyl]piperidine

• ChemBase ID: 660621
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(cc2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(cc1)C)Cn1cncc1
• InChI: InChI=1S/C21H28N6/c1-3-27-20(15-26-13-10-22-16-26)23-24-21(27)19-8-11-25(12-9-19)14-18-6-4-17(2)5-7-18/h4-7,10,13,16,19H,3,8-9,11-12,14-15H2,1-2H3
• InChIKey: VWDQKTAZAMRCTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methylphenyl)methyl]piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methylphenyl)methyl]piperidine
• Synonyms: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methylbenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3866721
• LogD (pH = 7.4): 0.75278693
• Log P: 2.2252388
• Molar Refractivity: 110.4862 cm^3
• Polarizability: 41.16142 Å^3
• Polar Surface Area: 51.77 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: 2.37
• LOG S: -2.87
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6