1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase ID: 404786
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: c1(c(nc[nH]1)C)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H23N5/c1-13-4-3-5-17-15(13)10-20-6-8-21(9-7-20)11-16-14(2)18-12-19-16/h3-5,12H,6-11H2,1-2H3,(H,18,19)
• InChIKey: IOMVCVRORGEWQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• Synonyms: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3286531
• LogD (pH = 7.4): 0.5285337
• Log P: 0.7963574
• Molar Refractivity: 85.0493 cm^3
• Polarizability: 32.742546 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.5
• LOG S: 0.55
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4