N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 508061
• Molecular Formular: C25H27FN4O2
• Molecular Mass: 434.5058832
• Monoisotopic Mass: 434.21180434
• SMILES: N1(C(=O)CCC(C(=O)NCc2cn(nc2)Cc2ccccc2)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C25H27FN4O2/c26-23-8-4-7-19(13-23)11-12-29-18-22(9-10-24(29)31)25(32)27-14-21-15-28-30(17-21)16-20-5-2-1-3-6-20/h1-8,13,15,17,22H,9-12,14,16,18H2,(H,27,32)
• InChIKey: LQLLPIBQXYXEOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.779807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9165955
• LogD (pH = 7.4): 2.9166625
• Log P: 2.9166634
• Molar Refractivity: 132.273 cm^3
• Polarizability: 46.003708 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -5.53
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8