2-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}-5-fluoropyrimidine

• ChemBase ID: 679116
• Molecular Formular: C17H19FN4
• Molecular Mass: 298.3579632
• Monoisotopic Mass: 298.15937485
• SMILES: c1(N2CCN(Cc3cc(C=C)ccc3)CC2)ncc(cn1)F
• Canonical SMILES: C=Cc1cccc(c1)CN1CCN(CC1)c1ncc(cn1)F
• InChI: InChI=1S/C17H19FN4/c1-2-14-4-3-5-15(10-14)13-21-6-8-22(9-7-21)17-19-11-16(18)12-20-17/h2-5,10-12H,1,6-9,13H2
• InChIKey: SIETVICXLZHEIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}-5-fluoropyrimidine
• IUPAC Traditional name: 2-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}-5-fluoropyrimidine
• Synonyms: 5-fluoro-2-[4-(3-vinylbenzyl)piperazin-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3638227
• LogD (pH = 7.4): 2.9713318
• Log P: 3.2875621
• Molar Refractivity: 87.6623 cm^3
• Polarizability: 32.440582 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.5
• LOG S: -2.5
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4