1-benzoyl-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 640515
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2ccccc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C22H23N3O/c1-16-9-11-17(12-10-16)20-14-23-24-21(20)19-8-5-13-25(15-19)22(26)18-6-3-2-4-7-18/h2-4,6-7,9-12,14,19H,5,8,13,15H2,1H3,(H,23,24)
• InChIKey: RMHQDFOZKJPMOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-benzoyl-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-benzoyl-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406329
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.890796
• LogD (pH = 7.4): 3.8908615
• Log P: 3.8908622
• Molar Refractivity: 105.4359 cm^3
• Polarizability: 40.796963 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.51
• LOG S: -4.72
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3