4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase ID: 854656
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: n1c(noc1C(C)(C)C)CN1C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1noc(n1)C(C)(C)C)C
• InChI: InChI=1S/C16H28N4O2/c1-11(2)9-20-8-7-19(12(3)14(20)21)10-13-17-15(22-18-13)16(4,5)6/h11-12H,7-10H2,1-6H3
• InChIKey: PILOSRZDRRXKNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC Traditional name: 4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• Synonyms: 4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-isobutyl-3-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9509377
• LogD (pH = 7.4): 2.9577653
• Log P: 2.957853
• Molar Refractivity: 86.8399 cm^3
• Polarizability: 33.159245 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.55
• LOG S: -3.63
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5