5-[(4-hydroxypiperidin-1-yl)methyl]-N-(1-propylcyclopropyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 685633
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC1(CC1)CCC
• Canonical SMILES: CCCC1(CC1)NC(=O)c1noc(c1)CN1CCC(CC1)O
• InChI: InChI=1S/C16H25N3O3/c1-2-5-16(6-7-16)17-15(21)14-10-13(22-18-14)11-19-8-3-12(20)4-9-19/h10,12,20H,2-9,11H2,1H3,(H,17,21)
• InChIKey: CVRZOFUKWHBDGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-(1-propylcyclopropyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-(1-propylcyclopropyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-(1-propylcyclopropyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.462428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.69361967
• LogD (pH = 7.4): 0.57853615
• Log P: 0.69064766
• Molar Refractivity: 84.222 cm^3
• Polarizability: 31.976475 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.62
• LOG S: -2.22
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6