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

• ChemBase ID: 419892
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1c(occ1CNC(=O)C1CN(Cc2occc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c25-20(17-8-4-10-24(13-17)14-19-9-5-11-26-19)22-12-18-15-27-21(23-18)16-6-2-1-3-7-16/h1-3,5-7,9,11,15,17H,4,8,10,12-14H2,(H,22,25)
• InChIKey: MVLHRNQQBQGFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47936445
• LogD (pH = 7.4): 1.2724497
• Log P: 2.3932474
• Molar Refractivity: 111.8398 cm^3
• Polarizability: 39.775112 Å^3
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.66949

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.72
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 6