2-(4-fluorophenyl)-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidine

• ChemBase ID: 459173
• Molecular Formular: C20H20FN3O2
• Molecular Mass: 353.3901032
• Monoisotopic Mass: 353.15395512
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C20H20FN3O2/c21-16-7-5-15(6-8-16)18-4-1-2-13-24(18)20(25)19-10-9-17(26-19)14-23-12-3-11-22-23/h3,5-12,18H,1-2,4,13-14H2
• InChIKey: SQCYLGBIDWZGKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1810093
• LogD (pH = 7.4): 3.1811259
• Log P: 3.1811275
• Molar Refractivity: 107.3554 cm^3
• Polarizability: 35.95427 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -3.99
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 4