2-({2-[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 527523
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ncccc3)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H23N5O2/c1-2-17-18(23-14-27-17)20(26)25-10-5-6-15(12-25)19-22-9-11-24(19)13-16-7-3-4-8-21-16/h3-4,7-9,11,14-15H,2,5-6,10,12-13H2,1H3
• InChIKey: LQPRPPRYDJWRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8230602
• LogD (pH = 7.4): 1.5358797
• Log P: 1.5632167
• Molar Refractivity: 100.8088 cm^3
• Polarizability: 38.122047 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.2
• LOG S: -1.7
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5