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

• ChemBase ID: 863408
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: C(=O)(C1CN(C/C=C/c2ccccc2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C/C=C/c1ccccc1)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C24H26N4O/c29-24(26-22-12-10-20(11-13-22)23-14-15-25-27-23)21-9-5-17-28(18-21)16-4-8-19-6-2-1-3-7-19/h1-4,6-8,10-15,21H,5,9,16-18H2,(H,25,27)(H,26,29)/b8-4+
• InChIKey: AFDQQMFCZLMGSH-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1031885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1049197
• LogD (pH = 7.4): 2.8361745
• Log P: 4.0592885
• Molar Refractivity: 120.1256 cm^3
• Polarizability: 46.139153 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: 4.67
• LOG S: -5.6
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6