1-(furan-2-ylmethyl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 378070
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: n1oc(cc1CCC)CNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H25N3O3/c1-2-4-15-11-17(24-20-15)12-19-18(22)14-6-8-21(9-7-14)13-16-5-3-10-23-16/h3,5,10-11,14H,2,4,6-9,12-13H2,1H3,(H,19,22)
• InChIKey: OPBRHJRWNJYTHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[(3-propyl-5-isoxazolyl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.245427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9811561
• LogD (pH = 7.4): 0.7897035
• Log P: 1.7502277
• Molar Refractivity: 91.8439 cm^3
• Polarizability: 34.967815 Å^3
• Polar Surface Area: 71.51 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: 1.31
• LOG S: -2.73
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 7