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

• ChemBase ID: 351911
• Molecular Formular: C15H27N3O3
• Molecular Mass: 297.39318
• Monoisotopic Mass: 297.20524174
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CC1C(=O)NCCN1CC(C)(C)C
• InChI: InChI=1S/C15H27N3O3/c1-15(2,3)11-18-5-4-16-14(20)12(18)10-13(19)17-6-8-21-9-7-17/h12H,4-11H2,1-3H3,(H,16,20)
• InChIKey: SZCWOAWDWNIEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.370178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8092575
• LogD (pH = 7.4): -0.32466426
• Log P: -0.11547329
• Molar Refractivity: 80.1843 cm^3
• Polarizability: 31.562395 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: 1.56
• LOG S: 0.78
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4