N-{2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}benzamide

• ChemBase ID: 657166
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)CNC(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1)CNC(=O)c1ccccc1
• InChI: InChI=1S/C23H24N4O2/c28-21(15-24-23(29)18-10-5-2-6-11-18)27-13-7-12-19(16-27)22-20(14-25-26-22)17-8-3-1-4-9-17/h1-6,8-11,14,19H,7,12-13,15-16H2,(H,24,29)(H,25,26)
• InChIKey: NTVBUZAHUOFSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}benzamide
• IUPAC Traditional name: N-{2-oxo-2-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethyl}benzamide
• Synonyms: N-{2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.159673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2720916
• LogD (pH = 7.4): 2.2721567
• Log P: 2.2721577
• Molar Refractivity: 113.1982 cm^3
• Polarizability: 43.887745 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: 3.13
• LOG S: -4.71
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5