4-[(3-chloro-5-fluorophenyl)methyl]-2-ethyl-1-(propan-2-yl)piperazine

• ChemBase ID: 735026
• Molecular Formular: C16H24ClFN2
• Molecular Mass: 298.8265632
• Monoisotopic Mass: 298.16120468
• SMILES: N1(C(CN(Cc2cc(cc(c2)F)Cl)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C16H24ClFN2/c1-4-16-11-19(5-6-20(16)12(2)3)10-13-7-14(17)9-15(18)8-13/h7-9,12,16H,4-6,10-11H2,1-3H3
• InChIKey: ZIBFKRMCSCHCRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-chloro-5-fluorophenyl)methyl]-2-ethyl-1-(propan-2-yl)piperazine
• IUPAC Traditional name: 4-[(3-chloro-5-fluorophenyl)methyl]-2-ethyl-1-isopropylpiperazine
• Synonyms: 4-(3-chloro-5-fluorobenzyl)-2-ethyl-1-isopropylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.95599866
• LogD (pH = 7.4): 2.4793386
• Log P: 4.220989
• Molar Refractivity: 83.7822 cm^3
• Polarizability: 32.580765 Å^3
• Polar Surface Area: 6.48 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: 3.03
• LOG S: -2.96
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4