N-[2-(3-methoxyphenyl)phenyl]-1-(1H-pyrazole-3-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 674973
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3c(c4cc(OC)ccc4)cccc3)CC2)n[nH]cc1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C23H24N4O3/c1-30-18-6-4-5-17(15-18)19-7-2-3-8-20(19)25-22(28)16-10-13-27(14-11-16)23(29)21-9-12-24-26-21/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,24,26)(H,25,28)
• InChIKey: JZBVYSLBUHHMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)phenyl]-1-(1H-pyrazole-3-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)phenyl]-1-(1H-pyrazole-3-carbonyl)piperidine-4-carboxamide
• Synonyms: N-(3'-methoxybiphenyl-2-yl)-1-(1H-pyrazol-3-ylcarbonyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.322056
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9582307
• LogD (pH = 7.4): 2.9577236
• Log P: 2.9582393
• Molar Refractivity: 116.5038 cm^3
• Polarizability: 44.552372 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.39
• LOG S: -2.48
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5