4-(cyclohexylmethyl)-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one

• ChemBase ID: 551473
• Molecular Formular: C17H29N3O3
• Molecular Mass: 323.43046
• Monoisotopic Mass: 323.2208918
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N1CCOCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCOCC1)CC1CCCCC1
• InChI: InChI=1S/C17H29N3O3/c21-16(19-8-10-23-11-9-19)12-15-17(22)18-6-7-20(15)13-14-4-2-1-3-5-14/h14-15H,1-13H2,(H,18,22)
• InChIKey: CSZUEDXLYKRGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohexylmethyl)-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• IUPAC Traditional name: 4-(cyclohexylmethyl)-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• Synonyms: 4-(cyclohexylmethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.347649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7980392
• LogD (pH = 7.4): -0.09476777
• Log P: 0.37650594
• Molar Refractivity: 87.787 cm^3
• Polarizability: 34.51325 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -0.11
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4