5-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(3-fluorophenyl)pyridine

• ChemBase ID: 505117
• Molecular Formular: C22H23FN4O
• Molecular Mass: 378.4426232
• Monoisotopic Mass: 378.1855896
• SMILES: c1(C2CN(C(=O)c3cnc(c4cc(F)ccc4)cc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(nc1)c1cccc(c1)F
• InChI: InChI=1S/C22H23FN4O/c1-2-26-12-10-24-21(26)18-6-4-11-27(15-18)22(28)17-8-9-20(25-14-17)16-5-3-7-19(23)13-16/h3,5,7-10,12-14,18H,2,4,6,11,15H2,1H3
• InChIKey: CQEFJQVFSBOMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(3-fluorophenyl)pyridine
• IUPAC Traditional name: 5-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2-(3-fluorophenyl)pyridine
• Synonyms: 5-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-(3-fluorophenyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5702035
• LogD (pH = 7.4): 3.2109678
• Log P: 3.2400317
• Molar Refractivity: 106.4365 cm^3
• Polarizability: 41.34957 Å^3
• Polar Surface Area: 51.02 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: 1.81
• LOG S: -3.5
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4