1-(3,5-dimethylphenyl)-4-[4-(morpholin-4-yl)pentanoyl]piperazin-2-one

• ChemBase ID: 866139
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(=O)CN(C(=O)CCC(N2CCOCC2)C)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)CCC(N1CCOCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-16-12-17(2)14-19(13-16)24-7-6-23(15-21(24)26)20(25)5-4-18(3)22-8-10-27-11-9-22/h12-14,18H,4-11,15H2,1-3H3
• InChIKey: NEUGCELTMAKCJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)-4-[4-(morpholin-4-yl)pentanoyl]piperazin-2-one
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)-4-[4-(morpholin-4-yl)pentanoyl]piperazin-2-one
• Synonyms: 1-(3,5-dimethylphenyl)-4-[4-(4-morpholinyl)pentanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.302343
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.29619262
• LogD (pH = 7.4): 1.3277485
• Log P: 1.6639799
• Molar Refractivity: 106.2272 cm^3
• Polarizability: 40.965946 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.7
• LOG S: -3.38
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5