1-{2-[2-(3-chloro-2,6-difluorophenyl)-1H-imidazol-1-yl]ethyl}piperidine

• ChemBase ID: 560695
• Molecular Formular: C16H18ClF2N3
• Molecular Mass: 325.7840264
• Monoisotopic Mass: 325.11573171
• SMILES: c1(c2c(c(ccc2F)Cl)F)n(ccn1)CCN1CCCCC1
• Canonical SMILES: Fc1ccc(c(c1c1nccn1CCN1CCCCC1)F)Cl
• InChI: InChI=1S/C16H18ClF2N3/c17-12-4-5-13(18)14(15(12)19)16-20-6-9-22(16)11-10-21-7-2-1-3-8-21/h4-6,9H,1-3,7-8,10-11H2
• InChIKey: YZWQXKCKTVTSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(3-chloro-2,6-difluorophenyl)-1H-imidazol-1-yl]ethyl}piperidine
• IUPAC Traditional name: 1-{2-[2-(3-chloro-2,6-difluorophenyl)imidazol-1-yl]ethyl}piperidine
• Synonyms: 1-{2-[2-(3-chloro-2,6-difluorophenyl)-1H-imidazol-1-yl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5357854
• LogD (pH = 7.4): 2.20609
• Log P: 3.8616812
• Molar Refractivity: 94.4098 cm^3
• Polarizability: 32.27568 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.07
• LOG S: -3.19
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4