1-[(4-methyl-1H-imidazol-5-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 854086
• Molecular Formular: C15H23N5
• Molecular Mass: 273.37662
• Monoisotopic Mass: 273.19534576
• SMILES: c1(c(nc[nH]1)C)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C15H23N5/c1-13-15(17-12-16-13)11-19-8-3-2-5-14(19)6-10-20-9-4-7-18-20/h4,7,9,12,14H,2-3,5-6,8,10-11H2,1H3,(H,16,17)
• InChIKey: NGBPVAFHSHBQRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0861745
• LogD (pH = 7.4): -0.24072516
• Log P: 1.0472177
• Molar Refractivity: 91.6945 cm^3
• Polarizability: 30.756718 Å^3
• Polar Surface Area: 49.74 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: 1.04
• LOG S: -1.07
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5