1-cyclohexyl-4-[2-(oxolan-2-ylmethoxy)acetyl]piperazin-2-one

• ChemBase ID: 734546
• Molecular Formular: C17H28N2O4
• Molecular Mass: 324.41522
• Monoisotopic Mass: 324.20490739
• SMILES: N1(C(=O)CN(C(=O)COCC2OCCC2)CC1)C1CCCCC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCCC1)COCC1CCCO1
• InChI: InChI=1S/C17H28N2O4/c20-16-11-18(8-9-19(16)14-5-2-1-3-6-14)17(21)13-22-12-15-7-4-10-23-15/h14-15H,1-13H2
• InChIKey: KNZBKBIOIMBLAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[2-(oxolan-2-ylmethoxy)acetyl]piperazin-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-[2-(oxolan-2-ylmethoxy)acetyl]piperazin-2-one
• Synonyms: 1-cyclohexyl-4-[(tetrahydrofuran-2-ylmethoxy)acetyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Polarizability: 33.705 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.248981
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4076697
• LogD (pH = 7.4): 0.4076697
• Log P: 0.4076697
• Molar Refractivity: 85.7128 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 0.91
• LOG S: -2.34