1-(but-2-ynoyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase ID: 657825
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)C#CC)CCCC2)cc1
• Canonical SMILES: CC#CC(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H24N4O2/c1-4-7-20(26)24-13-6-5-8-19(24)21(27)22-17-9-11-18(12-10-17)25-16(3)14-15(2)23-25/h9-12,14,19H,5-6,8,13H2,1-3H3,(H,22,27)
• InChIKey: URSSWAZHLLKKGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(but-2-ynoyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-(but-2-ynoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
• Synonyms: 1-(2-butynoyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.261788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0488524
• LogD (pH = 7.4): 3.0501504
• Log P: 3.050167
• Molar Refractivity: 107.2525 cm^3
• Polarizability: 39.921005 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -5.94
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4