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

• ChemBase ID: 333118
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)C(=O)c3ccccc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C(=O)c1ccccc1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C25H26N4O3/c1-17-16-18(2)29(27-17)21-13-11-20(12-14-21)26-24(31)22-10-6-7-15-28(22)25(32)23(30)19-8-4-3-5-9-19/h3-5,8-9,11-14,16,22H,6-7,10,15H2,1-2H3,(H,26,31)
• InChIKey: KCLYVNMBSWVSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.266059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.52094
• LogD (pH = 7.4): 3.522238
• Log P: 3.5222547
• Molar Refractivity: 124.2234 cm^3
• Polarizability: 46.976913 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.87
• LOG S: -6.18
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5