1-(furan-2-carbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 529563
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2occc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C20H21N3O2/c1-14-6-8-15(9-7-14)17-12-21-22-19(17)16-4-2-10-23(13-16)20(24)18-5-3-11-25-18/h3,5-9,11-12,16H,2,4,10,13H2,1H3,(H,21,22)
• InChIKey: KXBADZHIJYGRQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9510427
• LogD (pH = 7.4): 2.951108
• Log P: 2.951109
• Molar Refractivity: 97.8268 cm^3
• Polarizability: 37.62472 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.48
• LOG S: -4.62
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3