1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyridin-4-yl)piperazine

• ChemBase ID: 489909
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1c(onc1COc1ccccc1)CN1CCN(c2ccncc2)CC1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H21N5O2/c1-2-4-17(5-3-1)25-15-18-21-19(26-22-18)14-23-10-12-24(13-11-23)16-6-8-20-9-7-16/h1-9H,10-15H2
• InChIKey: MQPOXTGTPPMTQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyridin-4-yl)piperazine
• IUPAC Traditional name: 1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyridin-4-yl)piperazine
• Synonyms: 1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1075442
• LogD (pH = 7.4): 1.6215343
• Log P: 2.4819815
• Molar Refractivity: 99.522 cm^3
• Polarizability: 37.38748 Å^3
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.41
• LOG S: -2.05
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 6