2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-(propan-2-yl)acetamide

• ChemBase ID: 376333
• Molecular Formular: C18H33N3O3
• Molecular Mass: 339.47292
• Monoisotopic Mass: 339.25219193
• SMILES: C(C(=O)N(C(C)C)CCO)C1N(CC2CCCCC2)CCNC1=O
• Canonical SMILES: OCCN(C(=O)CC1N(CCNC1=O)CC1CCCCC1)C(C)C
• InChI: InChI=1S/C18H33N3O3/c1-14(2)21(10-11-22)17(23)12-16-18(24)19-8-9-20(16)13-15-6-4-3-5-7-15/h14-16,22H,3-13H2,1-2H3,(H,19,24)
• InChIKey: LSXCMRYZDORNOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-isopropylacetamide
• Synonyms: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)-N-isopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.448864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4336323
• LogD (pH = 7.4): 0.24953106
• Log P: 0.6782874
• Molar Refractivity: 94.1722 cm^3
• Polarizability: 37.00016 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.84
• LOG S: -0.72
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6