1-(2-phenoxyethyl)-4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazine

• ChemBase ID: 626597
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1(c(ccn1)CN1CCN(CC1)CCOc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-3-7-20(8-4-1)26-21(11-12-23-26)19-25-15-13-24(14-16-25)17-18-27-22-9-5-2-6-10-22/h1-12H,13-19H2
• InChIKey: OROZRHFRRRYMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenoxyethyl)-4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazine
• IUPAC Traditional name: 1-(2-phenoxyethyl)-4-[(2-phenylpyrazol-3-yl)methyl]piperazine
• Synonyms: 1-(2-phenoxyethyl)-4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2031585
• LogD (pH = 7.4): 2.916426
• Log P: 3.4116313
• Molar Refractivity: 109.4422 cm^3
• Polarizability: 42.936584 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -3.09
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7