2-{4-[3-(2-fluorophenyl)propyl]piperazin-1-yl}pyrimidine

• ChemBase ID: 401236
• Molecular Formular: C17H21FN4
• Molecular Mass: 300.3738432
• Monoisotopic Mass: 300.17502491
• SMILES: c1(N2CCN(CC2)CCCc2c(F)cccc2)ncccn1
• Canonical SMILES: Fc1ccccc1CCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H21FN4/c18-16-7-2-1-5-15(16)6-3-10-21-11-13-22(14-12-21)17-19-8-4-9-20-17/h1-2,4-5,7-9H,3,6,10-14H2
• InChIKey: GJFNRQPZCZXTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(2-fluorophenyl)propyl]piperazin-1-yl}pyrimidine
• IUPAC Traditional name: 2-{4-[3-(2-fluorophenyl)propyl]piperazin-1-yl}pyrimidine
• Synonyms: 2-{4-[3-(2-fluorophenyl)propyl]-1-piperazinyl}pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.43
• LOG S: -3.44
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 87.332 cm^3
• Polarizability: 32.536587 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.282379
• LogD (pH = 7.4): 2.924106
• Log P: 3.2840898