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

• ChemBase ID: 694230
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2cocc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cocc1
• InChI: InChI=1S/C20H21N3O2/c1-14-4-6-15(7-5-14)18-11-21-22-19(18)16-3-2-9-23(12-16)20(24)17-8-10-25-13-17/h4-8,10-11,13,16H,2-3,9,12H2,1H3,(H,21,22)
• InChIKey: GBVWCHQKNDOWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(furan-3-carbonyl)-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(3-furoyl)-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): 3.0310416
• LogD (pH = 7.4): 3.031107
• Log P: 3.031108
• Molar Refractivity: 97.9493 cm^3
• Polarizability: 37.621212 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: 3.31
• LOG S: -4.47
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3