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

• ChemBase ID: 475797
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2ncc[nH]2)CC1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccccc1)C1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H22N6O/c25-18-22-21-17(24(18)12-14-4-2-1-3-5-14)15-6-10-23(11-7-15)13-16-19-8-9-20-16/h1-5,8-9,15H,6-7,10-13H2,(H,19,20)(H,22,25)
• InChIKey: MWMDJSHEZYMQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.49629
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.015263695
• LogD (pH = 7.4): 1.3508319
• Log P: 1.5540861
• Molar Refractivity: 95.2956 cm^3
• Polarizability: 36.45048 Å^3
• Polar Surface Area: 76.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.14
• LOG S: -3.1
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 5