5-[(4-benzylpiperidin-1-yl)methyl]-N-[1-(pyridin-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 496843
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C25H30N4O2/c1-19(14-22-8-5-11-26-17-22)27-25(30)24-16-23(31-28-24)18-29-12-9-21(10-13-29)15-20-6-3-2-4-7-20/h2-8,11,16-17,19,21H,9-10,12-15,18H2,1H3,(H,27,30)
• InChIKey: GSDKOLBWPAXNGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[1-(pyridin-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[1-(pyridin-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-benzylpiperidin-1-yl)methyl]-N-(1-methyl-2-pyridin-3-ylethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4295495
• LogD (pH = 7.4): 3.1860087
• Log P: 3.5871506
• Molar Refractivity: 122.5394 cm^3
• Polarizability: 46.575363 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -2.75
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 8