1-(2-phenylethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase ID: 693705
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: C(=O)(C1CN(CCc2ccccc2)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)CCc1ccccc1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C25H27N3O2/c29-25(21-10-7-16-28(19-21)17-14-20-8-2-1-3-9-20)27-23-12-4-5-13-24(23)30-22-11-6-15-26-18-22/h1-6,8-9,11-13,15,18,21H,7,10,14,16-17,19H2,(H,27,29)
• InChIKey: UMDWUBFPGJPKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.218351
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78528863
• LogD (pH = 7.4): 2.2736547
• Log P: 4.1492386
• Molar Refractivity: 119.9448 cm^3
• Polarizability: 46.020138 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.05
• LOG S: -4.87
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7