1-(2,6-dimethylpyridin-4-yl)-4-(1H-imidazol-4-ylmethyl)piperazine

• ChemBase ID: 680534
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: N1(c2cc(nc(c2)C)C)CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)Cc1nc[nH]c1
• InChI: InChI=1S/C15H21N5/c1-12-7-15(8-13(2)18-12)20-5-3-19(4-6-20)10-14-9-16-11-17-14/h7-9,11H,3-6,10H2,1-2H3,(H,16,17)
• InChIKey: KUFXAIGGNAHJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylpyridin-4-yl)-4-(1H-imidazol-4-ylmethyl)piperazine
• IUPAC Traditional name: 1-(2,6-dimethylpyridin-4-yl)-4-(1H-imidazol-4-ylmethyl)piperazine
• Synonyms: 1-(2,6-dimethylpyridin-4-yl)-4-(1H-imidazol-4-ylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.90873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3198364
• LogD (pH = 7.4): -1.0296334
• Log P: 0.66095215
• Molar Refractivity: 80.608 cm^3
• Polarizability: 30.506182 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 0.85
• LOG S: -0.9