1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-fluorophenyl)piperazine

• ChemBase ID: 470348
• Molecular Formular: C21H30FN5
• Molecular Mass: 371.4948032
• Monoisotopic Mass: 371.24852421
• SMILES: c1(cn(nc1)CC)CN1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H30FN5/c1-2-27-16-18(14-23-27)15-24-9-5-6-19(17-24)25-10-12-26(13-11-25)21-8-4-3-7-20(21)22/h3-4,7-8,14,16,19H,2,5-6,9-13,15,17H2,1H3
• InChIKey: VEAPUAFPMKLBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-fluorophenyl)piperazine
• IUPAC Traditional name: 1-{1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-fluorophenyl)piperazine
• Synonyms: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-4-(2-fluorophenyl)piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.87
• LOG S: -3.27
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.15237683
• LogD (pH = 7.4): 1.945573
• Log P: 3.0644615
• Molar Refractivity: 120.248 cm^3
• Polarizability: 41.131603 Å^3
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4