N-[3-(furan-2-yl)phenyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 492083
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: C(=O)(N1CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1)C1OCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCO1)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C21H24N2O4/c24-20(22-17-5-1-4-16(14-17)18-6-2-12-26-18)15-8-10-23(11-9-15)21(25)19-7-3-13-27-19/h1-2,4-6,12,14-15,19H,3,7-11,13H2,(H,22,24)
• InChIKey: JYSQPKBAUUUTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)phenyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)phenyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
• Synonyms: N-[3-(2-furyl)phenyl]-1-(tetrahydro-2-furanylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0755806
• LogD (pH = 7.4): 2.0755804
• Log P: 2.0755806
• Molar Refractivity: 102.1853 cm^3
• Polarizability: 40.039562 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -4.12
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4