4-(4-benzyl-1H-pyrazol-5-yl)-1-(1H-imidazol-2-ylmethyl)piperidine

• ChemBase ID: 348845
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: c1(c([nH]nc1)C1CCN(Cc2ncc[nH]2)CC1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1cn[nH]c1C1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H23N5/c1-2-4-15(5-3-1)12-17-13-22-23-19(17)16-6-10-24(11-7-16)14-18-20-8-9-21-18/h1-5,8-9,13,16H,6-7,10-12,14H2,(H,20,21)(H,22,23)
• InChIKey: RDZXBCFGMJHVJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzyl-1H-pyrazol-5-yl)-1-(1H-imidazol-2-ylmethyl)piperidine
• IUPAC Traditional name: 4-(4-benzyl-2H-pyrazol-3-yl)-1-(1H-imidazol-2-ylmethyl)piperidine
• Synonyms: 4-(4-benzyl-1H-pyrazol-5-yl)-1-(1H-imidazol-2-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.616943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9187765
• LogD (pH = 7.4): 2.2047176
• Log P: 2.3785536
• Molar Refractivity: 97.0472 cm^3
• Polarizability: 36.67562 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.05
• LOG S: -2.29
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 5