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

• ChemBase ID: 364781
• Molecular Formular: C24H25FN4O2
• Molecular Mass: 420.4793032
• Monoisotopic Mass: 420.19615428
• SMILES: C(=O)(N1C(C(=O)Nc2ccc(n3nc(cc3C)C)cc2)CCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1ccccc1F)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H25FN4O2/c1-16-15-17(2)29(27-16)19-12-10-18(11-13-19)26-23(30)22-9-5-6-14-28(22)24(31)20-7-3-4-8-21(20)25/h3-4,7-8,10-13,15,22H,5-6,9,14H2,1-2H3,(H,26,30)
• InChIKey: GEUMVJPMEXIMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.266903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8039834
• LogD (pH = 7.4): 3.8052812
• Log P: 3.8052979
• Molar Refractivity: 119.4983 cm^3
• Polarizability: 44.53057 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: 4.21
• LOG S: -7.05
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4