4-benzyl-1-[(4-methylphenyl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 849384
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1ccc(cc1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C22H26N4O/c1-17-7-9-19(10-8-17)16-26-22(27)25(15-18-5-3-2-4-6-18)21(24-26)20-11-13-23-14-12-20/h2-10,20,23H,11-16H2,1H3
• InChIKey: YEQQGIAJNSHXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-[(4-methylphenyl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-2-[(4-methylphenyl)methyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-2-(4-methylbenzyl)-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7312979
• LogD (pH = 7.4): 1.3846965
• Log P: 3.9534392
• Molar Refractivity: 107.657 cm^3
• Polarizability: 41.405777 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.72
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 5