1-[(2E)-3-phenylprop-2-en-1-yl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase ID: 618079
• Molecular Formular: C26H27N3O2
• Molecular Mass: 413.51148
• Monoisotopic Mass: 413.21032712
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)C/C=C/c1ccccc1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C26H27N3O2/c30-26(28-23-10-12-24(13-11-23)31-25-9-4-16-27-20-25)22-14-18-29(19-15-22)17-5-8-21-6-2-1-3-7-21/h1-13,16,20,22H,14-15,17-19H2,(H,28,30)/b8-5+
• InChIKey: YTLASFUVSPSVAI-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(2E)-3-phenyl-2-propen-1-yl]-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4440838
• LogD (pH = 7.4): 3.2513533
• Log P: 4.3145857
• Molar Refractivity: 125.6624 cm^3
• Polarizability: 47.779755 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: 4.02
• LOG S: -5.22
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7