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

• ChemBase ID: 477701
• Molecular Formular: C16H27N3O3
• Molecular Mass: 309.40388
• Monoisotopic Mass: 309.20524174
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(CCC)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)CN1CCC(CC1)O)CCC
• InChI: InChI=1S/C16H27N3O3/c1-3-7-19(8-4-2)16(21)15-11-14(22-17-15)12-18-9-5-13(20)6-10-18/h11,13,20H,3-10,12H2,1-2H3
• InChIKey: ODYALBYEDPHICH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42382362
• LogD (pH = 7.4): 0.8478094
• Log P: 0.95975214
• Molar Refractivity: 86.6895 cm^3
• Polarizability: 32.69453 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.89
• LOG S: -2.01
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7