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

• ChemBase ID: 624199
• Molecular Formular: C20H20FN3O2
• Molecular Mass: 353.3901032
• Monoisotopic Mass: 353.15395512
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C20H20FN3O2/c21-16-6-4-15(5-7-16)18-3-1-2-11-24(18)20(25)19-9-8-17(26-19)13-23-12-10-22-14-23/h4-10,12,14,18H,1-3,11,13H2
• InChIKey: HHDALLKOBWBMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3322976
• LogD (pH = 7.4): 2.7968824
• Log P: 2.8584735
• Molar Refractivity: 96.3035 cm^3
• Polarizability: 35.96074 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: 2.27
• LOG S: -3.71
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 4