N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[3-(4-fluorophenyl)phenyl]piperidin-4-amine

• ChemBase ID: 723581
• Molecular Formular: C23H27FN4
• Molecular Mass: 378.4856832
• Monoisotopic Mass: 378.2219751
• SMILES: c1(n(ccn1)CC)CNC1CCN(c2cc(c3ccc(cc3)F)ccc2)CC1
• Canonical SMILES: CCn1ccnc1CNC1CCN(CC1)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H27FN4/c1-2-27-15-12-25-23(27)17-26-21-10-13-28(14-11-21)22-5-3-4-19(16-22)18-6-8-20(24)9-7-18/h3-9,12,15-16,21,26H,2,10-11,13-14,17H2,1H3
• InChIKey: NPWYVNJBRYZCPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[3-(4-fluorophenyl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-[(1-ethylimidazol-2-yl)methyl]-1-[3-(4-fluorophenyl)phenyl]piperidin-4-amine
• Synonyms: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(4'-fluoro-3-biphenylyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Log P: 3.7746286
• Molar Refractivity: 112.5353 cm^3
• Polarizability: 43.93997 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3619039
• LogD (pH = 7.4): 3.040672

供应商提供(Chembridge)

• Log P: 4.13
• LOG S: -4.47
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1