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

• ChemBase ID: 397481
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)CC=C)CCCC2)cc1
• Canonical SMILES: C=CCC(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H26N4O2/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/h4,9-12,14,19H,1,5-8,13H2,2-3H3,(H,22,27)
• InChIKey: NWSDZXHXMDFIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.352358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6482234
• LogD (pH = 7.4): 2.6495214
• Log P: 2.649538
• Molar Refractivity: 107.8834 cm^3
• Polarizability: 40.7772 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -5.65
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5