1-[(4-chloro-3-fluorophenyl)methyl]-3-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 631776
• Molecular Formular: C17H21ClFN3
• Molecular Mass: 321.8201432
• Monoisotopic Mass: 321.14080359
• SMILES: c1(C2CN(Cc3cc(c(cc3)Cl)F)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C17H21ClFN3/c1-2-22-9-7-20-17(22)14-4-3-8-21(12-14)11-13-5-6-15(18)16(19)10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3
• InChIKey: MHMHSBOTITZJJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chloro-3-fluorophenyl)methyl]-3-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-[(4-chloro-3-fluorophenyl)methyl]-3-(1-ethylimidazol-2-yl)piperidine
• Synonyms: 1-(4-chloro-3-fluorobenzyl)-3-(1-ethyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0583072
• LogD (pH = 7.4): 3.0877085
• Log P: 3.6720777
• Molar Refractivity: 88.3049 cm^3
• Polarizability: 33.657566 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.28
• LOG S: -3.34
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4