1-(1-benzofuran-2-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase ID: 353427
• Molecular Formular: C26H25N3O3
• Molecular Mass: 427.495
• Monoisotopic Mass: 427.18959168
• SMILES: c1(oc2c(c1)cccc2)CN1CCC(C(=O)Nc2ccc(Oc3cnccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cc2c(o1)cccc2)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C26H25N3O3/c30-26(28-21-7-9-22(10-8-21)31-23-5-3-13-27-17-23)19-11-14-29(15-12-19)18-24-16-20-4-1-2-6-25(20)32-24/h1-10,13,16-17,19H,11-12,14-15,18H2,(H,28,30)
• InChIKey: JZFWRHSZOGUMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(1-benzofuran-2-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(1-benzofuran-2-ylmethyl)-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67935854
• LogD (pH = 7.4): 2.4169474
• Log P: 3.7837944
• Molar Refractivity: 124.0624 cm^3
• Polarizability: 48.627895 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.17
• LOG S: -4.97
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6