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

• ChemBase ID: 863562
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(C/C=C/c3ccccc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C/C=C/c1ccccc1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H26N4O/c29-24(26-22-12-4-13-23(18-22)28-17-7-14-25-28)21-11-6-16-27(19-21)15-5-10-20-8-2-1-3-9-20/h1-5,7-10,12-14,17-18,21H,6,11,15-16,19H2,(H,26,29)/b10-5+
• InChIKey: MBXWHVBZEXRQPK-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 4.74
• LOG S: -5.77
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.3038064
• LogD (pH = 7.4): 3.0299833
• Log P: 4.273697
• Molar Refractivity: 119.7862 cm^3
• Polarizability: 45.446 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.757223
• H Acceptors: 3
• H Donor: 1