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

• ChemBase ID: 847577
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: C(=O)(Nc1cc(c2occc2)ccc1)C1CCN(Cc2nocc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccon1)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C20H21N3O3/c24-20(15-6-9-23(10-7-15)14-18-8-12-26-22-18)21-17-4-1-3-16(13-17)19-5-2-11-25-19/h1-5,8,11-13,15H,6-7,9-10,14H2,(H,21,24)
• InChIKey: QDBVOFCXODMOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98885876
• LogD (pH = 7.4): 2.4055538
• Log P: 2.5755444
• Molar Refractivity: 99.7068 cm^3
• Polarizability: 38.60028 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: 2.26
• LOG S: -3.83
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 5