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

• ChemBase ID: 766723
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc(OC)ccc2)CC1)CC)Cn1nccc1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C21H28N6O/c1-3-27-20(16-26-11-5-10-22-26)23-24-21(27)18-8-12-25(13-9-18)15-17-6-4-7-19(14-17)28-2/h4-7,10-11,14,18H,3,8-9,12-13,15-16H2,1-2H3
• InChIKey: MJFKDIVQSPXINC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.954858
• LogD (pH = 7.4): 0.8050252
• Log P: 1.8768002
• Molar Refractivity: 122.9601 cm^3
• Polarizability: 41.905758 Å^3
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.21
• LOG S: -2.85
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 7