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

• ChemBase ID: 435961
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: n1(c(nnc1C1CCN(Cc2c(CC)cccc2)CC1)Cn1cncc1)C
• Canonical SMILES: CCc1ccccc1CN1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C21H28N6/c1-3-17-6-4-5-7-19(17)14-26-11-8-18(9-12-26)21-24-23-20(25(21)2)15-27-13-10-22-16-27/h4-7,10,13,16,18H,3,8-9,11-12,14-15H2,1-2H3
• InChIKey: PGMJNZVYMGXUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.456406
• LogD (pH = 7.4): 0.55609804
• Log P: 2.3129995
• Molar Refractivity: 110.3386 cm^3
• Polarizability: 41.161022 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