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

• ChemBase ID: 848483
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: n1(c(nnc1C1CCN(Cc2cc(ccc2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccc(c1)C)Cn1cncc1
• InChI: InChI=1S/C21H28N6/c1-3-27-20(15-26-12-9-22-16-26)23-24-21(27)19-7-10-25(11-8-19)14-18-6-4-5-17(2)13-18/h4-6,9,12-13,16,19H,3,7-8,10-11,14-15H2,1-2H3
• InChIKey: MPLVEVPXNSKRHS-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-[(3-methylphenyl)methyl]piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylphenyl)methyl]piperidine
• Synonyms: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methylbenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4479566
• LogD (pH = 7.4): 0.65275705
• Log P: 2.2252388
• Molar Refractivity: 110.4862 cm^3
• Polarizability: 41.161457 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