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

• ChemBase ID: 750461
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(c(onc1C)C)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1c(C)noc1C
• InChI: InChI=1S/C17H23N3O3/c1-12-16(13(2)23-19-12)9-18-17(21)14-5-3-7-20(10-14)11-15-6-4-8-22-15/h4,6,8,14H,3,5,7,9-11H2,1-2H3,(H,18,21)
• InChIKey: SXAGDDWTWZDVHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8450197
• LogD (pH = 7.4): -0.095919855
• Log P: 1.0405908
• Molar Refractivity: 87.7342 cm^3
• Polarizability: 33.05687 Å^3
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -2.21
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 5