2-(3-fluorophenyl)-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase ID: 791374
• Molecular Formular: C20H20FN3O2
• Molecular Mass: 353.3901032
• Monoisotopic Mass: 353.15395512
• SMILES: c1(C(=O)N2C(c3cc(F)ccc3)CCCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H20FN3O2/c1-13-8-9-19(26-13)16-12-17(23-22-16)20(25)24-10-3-2-7-18(24)14-5-4-6-15(21)11-14/h4-6,8-9,11-12,18H,2-3,7,10H2,1H3,(H,22,23)
• InChIKey: OJJWZSDHWKOJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.657914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5653195
• LogD (pH = 7.4): 3.5428586
• Log P: 3.5656152
• Molar Refractivity: 97.4407 cm^3
• Polarizability: 37.29419 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: 2.64
• LOG S: -4.03
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3