3-ethyl-N-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase ID: 490155
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(onc(c1)CC)C(=O)NCC1CCN(Cc2ccncc2)CC1
• Canonical SMILES: CCc1noc(c1)C(=O)NCC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C18H24N4O2/c1-2-16-11-17(24-21-16)18(23)20-12-14-5-9-22(10-6-14)13-15-3-7-19-8-4-15/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3,(H,20,23)
• InChIKey: NVPFDOCOSXQOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-ethyl-N-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}-1,2-oxazole-5-carboxamide
• Synonyms: 3-ethyl-N-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}isoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7265621
• LogD (pH = 7.4): 0.024488153
• Log P: 1.1582223
• Molar Refractivity: 93.2958 cm^3
• Polarizability: 35.14559 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.32
• LOG S: -1.88
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6