1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-(4-phenylbenzoyl)piperidine

• ChemBase ID: 579369
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(cc3)c3ccccc3)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H25N3O2/c1-2-27-17-22(15-25-27)24(29)26-14-6-9-21(16-26)23(28)20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-5,7-8,10-13,15,17,21H,2,6,9,14,16H2,1H3
• InChIKey: HBKKTQMBXIWQLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-(4-phenylbenzoyl)piperidine
• IUPAC Traditional name: 1-(1-ethylpyrazole-4-carbonyl)-3-(4-phenylbenzoyl)piperidine
• Synonyms: 4-biphenylyl{1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.38293
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6863759
• LogD (pH = 7.4): 3.6863885
• Log P: 3.6863887
• Molar Refractivity: 125.763 cm^3
• Polarizability: 44.506855 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.0
• LOG S: -5.6
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4