1-(2-phenoxyethyl)-4-(pyridin-4-yl)piperazine

• ChemBase ID: 770263
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: N1(c2ccncc2)CCN(CC1)CCOc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C17H21N3O/c1-2-4-17(5-3-1)21-15-14-19-10-12-20(13-11-19)16-6-8-18-9-7-16/h1-9H,10-15H2
• InChIKey: BXUXPPGPXYTGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenoxyethyl)-4-(pyridin-4-yl)piperazine
• IUPAC Traditional name: 1-(2-phenoxyethyl)-4-(pyridin-4-yl)piperazine
• Synonyms: 1-(2-phenoxyethyl)-4-(4-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6349489
• LogD (pH = 7.4): 1.1542742
• Log P: 2.3547864
• Molar Refractivity: 84.932 cm^3
• Polarizability: 32.695023 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -2.5
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5