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

• ChemBase ID: 328803
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(N2CC3N(CC2)CCC3)cc1
• Canonical SMILES: c1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C21H23N5O/c1-2-5-16(6-3-1)13-19-23-21(27-24-19)17-8-9-20(22-14-17)26-12-11-25-10-4-7-18(25)15-26/h1-3,5-6,8-9,14,18H,4,7,10-13,15H2
• InChIKey: WEQVBFKCJIRKQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyridine
• IUPAC Traditional name: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}pyridine
• Synonyms: 2-[5-(3-benzyl-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): 0.7936167
• LogD (pH = 7.4): 2.4806674
• Log P: 4.0212345
• Molar Refractivity: 116.9685 cm^3
• Polarizability: 40.271812 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.24
• LOG S: -4.13
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4