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

• ChemBase ID: 458807
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: C(=O)(C1CN(Cc2ccncc2)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccncc1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C22H23N3O2/c26-22(24-20-7-5-18(6-8-20)21-4-2-14-27-21)19-3-1-13-25(16-19)15-17-9-11-23-12-10-17/h2,4-12,14,19H,1,3,13,15-16H2,(H,24,26)
• InChIKey: DHTJEFXPUKPRNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 3.0677621
• Molar Refractivity: 106.4761 cm^3
• Polarizability: 41.74363 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.626714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15942408
• LogD (pH = 7.4): 1.9056603

供应商提供(Chembridge)

• Log P: 3.59
• LOG S: -4.29
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1