1-[(2E)-3-phenylprop-2-en-1-yl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 521843
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: C(=O)(Nc1cc(c2[nH]ncc2)ccc1)C1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)C/C=C/c1ccccc1)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C24H26N4O/c29-24(26-22-10-4-9-21(18-22)23-11-14-25-27-23)20-12-16-28(17-13-20)15-5-8-19-6-2-1-3-7-19/h1-11,14,18,20H,12-13,15-17H2,(H,25,27)(H,26,29)/b8-5+
• InChIKey: XLHOVUPUKPHGTF-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(2E)-3-phenyl-2-propen-1-yl]-N-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.934276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0900452
• LogD (pH = 7.4): 2.8523185
• Log P: 3.9033813
• Molar Refractivity: 120.2796 cm^3
• Polarizability: 46.140537 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.77
• LOG S: -5.67
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6