[1-(2-fluorophenyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl]dimethylamine

• ChemBase ID: 349406
• Molecular Formular: C18H24FN5
• Molecular Mass: 329.4150632
• Monoisotopic Mass: 329.20157401
• SMILES: c1(N2CCN(CC(c3c(F)cccc3)N(C)C)CC2)ncccn1
• Canonical SMILES: CN(C(c1ccccc1F)CN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C18H24FN5/c1-22(2)17(15-6-3-4-7-16(15)19)14-23-10-12-24(13-11-23)18-20-8-5-9-21-18/h3-9,17H,10-14H2,1-2H3
• InChIKey: LWWXVXGBJORACA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-fluorophenyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl]dimethylamine
• IUPAC Traditional name: [1-(2-fluorophenyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl]dimethylamine
• Synonyms: 1-(2-fluorophenyl)-N,N-dimethyl-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.23167753
• LogD (pH = 7.4): 1.9944513
• Log P: 2.6292715
• Molar Refractivity: 95.6653 cm^3
• Polarizability: 35.975376 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.98
• LOG S: -1.01
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4