5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyridine

• ChemBase ID: 861125
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N2CC3N(CC2)CCC3)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C21H23N5O2/c1-27-18-7-4-15(5-8-18)20-23-21(28-24-20)16-6-9-19(22-13-16)26-12-11-25-10-2-3-17(25)14-26/h4-9,13,17H,2-3,10-12,14H2,1H3
• InChIKey: BXOQRMJUOANRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyridine
• IUPAC Traditional name: 2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine
• Synonyms: 2-{5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.63519824
• LogD (pH = 7.4): 2.3224547
• Log P: 3.8623726
• Molar Refractivity: 129.4965 cm^3
• Polarizability: 41.71045 Å^3
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.54
• LOG S: -3.71
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 3