1-ethyl-4-(2-oxo-2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)piperazine-2,3-dione

• ChemBase ID: 508844
• Molecular Formular: C18H27N5O4
• Molecular Mass: 377.43808
• Monoisotopic Mass: 377.20630437
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)CN2C(=O)C(=O)N(CC2)CC)CCC1
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C18H27N5O4/c1-4-21-8-9-23(18(26)17(21)25)11-14(24)22-7-5-6-13(10-22)16-19-15(12(2)3)20-27-16/h12-13H,4-11H2,1-3H3
• InChIKey: UTRFIZSNBNVEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-(2-oxo-2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)piperazine-2,3-dione
• IUPAC Traditional name: 1-ethyl-4-{2-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}piperazine-2,3-dione
• Synonyms: 1-ethyl-4-{2-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}piperazine-2,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.451254
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5111135
• LogD (pH = 7.4): 0.5111135
• Log P: 0.5111135
• Molar Refractivity: 98.6744 cm^3
• Polarizability: 37.12315 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.0
• LOG S: -2.41
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 5