1-methyl-4-({2-[3-(1H-pyrazol-1-yl)phenoxy]phenyl}methyl)piperazine

• ChemBase ID: 752741
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1(nccc1)c1cc(Oc2c(CN3CCN(CC3)C)cccc2)ccc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Oc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H24N4O/c1-23-12-14-24(15-13-23)17-18-6-2-3-9-21(18)26-20-8-4-7-19(16-20)25-11-5-10-22-25/h2-11,16H,12-15,17H2,1H3
• InChIKey: WUXKXYIIHQFUJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({2-[3-(1H-pyrazol-1-yl)phenoxy]phenyl}methyl)piperazine
• IUPAC Traditional name: 1-methyl-4-({2-[3-(pyrazol-1-yl)phenoxy]phenyl}methyl)piperazine
• Synonyms: 1-methyl-4-{2-[3-(1H-pyrazol-1-yl)phenoxy]benzyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7711455
• LogD (pH = 7.4): 2.5443096
• Log P: 3.347868
• Molar Refractivity: 105.2533 cm^3
• Polarizability: 41.1475 Å^3
• Polar Surface Area: 33.53 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: 2.81
• LOG S: -3.13
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5