2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxo-N-phenylacetamide

• ChemBase ID: 315092
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: N1(C(=O)C(=O)Nc2ccccc2)CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1Cc1ccccc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c28-22(25-20-11-5-2-6-12-20)23(29)27-13-7-10-18(16-27)21-19(15-24-26-21)14-17-8-3-1-4-9-17/h1-6,8-9,11-12,15,18H,7,10,13-14,16H2,(H,24,26)(H,25,28)
• InChIKey: LCGDKWMCOOUNGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxo-N-phenylacetamide
• IUPAC Traditional name: 2-[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxo-N-phenylacetamide
• Synonyms: 2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxo-N-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.264712
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3616102
• LogD (pH = 7.4): 3.3616734
• Log P: 3.3617313
• Molar Refractivity: 114.3974 cm^3
• Polarizability: 42.652596 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.84
• LOG S: -4.46
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5