3-methyl-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3-phenylpiperidine

• ChemBase ID: 745955
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-15-9-10-19(26-15)17-13-18(23-22-17)20(25)24-12-6-11-21(2,14-24)16-7-4-3-5-8-16/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,22,23)
• InChIKey: FNFBLPFDGYLUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3-phenylpiperidine
• IUPAC Traditional name: 3-methyl-1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-3-phenylpiperidine
• Synonyms: 3-methyl-1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3-phenylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.666192
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5151606
• LogD (pH = 7.4): 3.4931126
• Log P: 3.5154507
• Molar Refractivity: 101.9062 cm^3
• Polarizability: 39.4869 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: 3.11
• LOG S: -5.65
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3