3-benzyl-4-[3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanoyl]piperazin-2-one

• ChemBase ID: 720464
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(C(C(=O)NCC1)Cc1ccccc1)C(=O)CCc1oc(nn1)C1CCCCC1
• Canonical SMILES: O=C(N1CCNC(=O)C1Cc1ccccc1)CCc1nnc(o1)C1CCCCC1
• InChI: InChI=1S/C22H28N4O3/c27-20(12-11-19-24-25-22(29-19)17-9-5-2-6-10-17)26-14-13-23-21(28)18(26)15-16-7-3-1-4-8-16/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H,23,28)
• InChIKey: MROFKKYTMFNMGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-[3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanoyl]piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-[3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanoyl]piperazin-2-one
• Synonyms: 3-benzyl-4-[3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.423786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7278718
• LogD (pH = 7.4): 1.7278715
• Log P: 1.7278719
• Molar Refractivity: 109.5235 cm^3
• Polarizability: 41.71565 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -4.31
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6