1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-2-carboxamide

• ChemBase ID: 342398
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1C(C(=O)N)CCCC1
• Canonical SMILES: NC(=O)C1CCCCN1Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c23-22(27)20-8-4-5-13-26(20)15-19-14-24-25-21(19)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-3,6-7,9-12,14,20H,4-5,8,13,15H2,(H2,23,27)(H,24,25)
• InChIKey: ZSCCTRMJUNRADE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-2-carboxamide
• IUPAC Traditional name: 1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-2-carboxamide
• Synonyms: 1-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6621815
• LogD (pH = 7.4): 3.2905617
• Log P: 3.6324906
• Molar Refractivity: 107.9826 cm^3
• Polarizability: 44.02954 Å^3
• Polar Surface Area: 75.01 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: 2.63
• LOG S: -4.07
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 5