2-(2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}ethyl)pyridine

• ChemBase ID: 758690
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: c1(c(nc[nH]1)C)CN1C(CCc2ncccc2)CCCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C17H24N4/c1-14-17(20-13-19-14)12-21-11-5-3-7-16(21)9-8-15-6-2-4-10-18-15/h2,4,6,10,13,16H,3,5,7-9,11-12H2,1H3,(H,19,20)
• InChIKey: IGCRKPBXEYZZCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}ethyl)pyridine
• IUPAC Traditional name: 2-(2-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-2-yl}ethyl)pyridine
• Synonyms: 2-(2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}ethyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3588603
• LogD (pH = 7.4): 0.49465358
• Log P: 1.8716236
• Molar Refractivity: 85.2246 cm^3
• Polarizability: 33.065353 Å^3
• Polar Surface Area: 44.81 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: 1.85
• LOG S: -0.55
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5