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

• ChemBase ID: 764147
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: C(=O)(Nc1cc(c2occc2)ccc1)C1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccccn1)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C22H23N3O2/c26-22(24-19-7-3-5-18(15-19)21-8-4-14-27-21)17-9-12-25(13-10-17)16-20-6-1-2-11-23-20/h1-8,11,14-15,17H,9-10,12-13,16H2,(H,24,26)
• InChIKey: MXXHCSOVBCZDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99658245
• LogD (pH = 7.4): 2.6358466
• Log P: 2.9933267
• Molar Refractivity: 106.1079 cm^3
• Polarizability: 41.745934 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -4.56
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5