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

• ChemBase ID: 567547
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: n1c(onc1C(C)C)c1cnc(N2CC3N(CC2)CCC3)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)N1CCN2C(C1)CCC2)C
• InChI: InChI=1S/C17H23N5O/c1-12(2)16-19-17(23-20-16)13-5-6-15(18-10-13)22-9-8-21-7-3-4-14(21)11-22/h5-6,10,12,14H,3-4,7-9,11H2,1-2H3
• InChIKey: KTTCSAMJMIBZRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.17307828
• LogD (pH = 7.4): 1.8601019
• Log P: 3.4007485
• Molar Refractivity: 101.448 cm^3
• Polarizability: 34.361557 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.6
• LOG S: -3.17
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 2