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

• ChemBase ID: 565150
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)CC2NCCOC2)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)CC1COCCN1
• InChI: InChI=1S/C19H27N3O3/c1-14-7-15(2)9-16(8-14)11-21-4-5-22(12-19(21)24)18(23)10-17-13-25-6-3-20-17/h7-9,17,20H,3-6,10-13H2,1-2H3
• InChIKey: CRUKJQLRPHXRIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(morpholin-3-yl)acetyl]piperazin-2-one
• IUPAC Traditional name: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(morpholin-3-yl)acetyl]piperazin-2-one
• Synonyms: 1-(3,5-dimethylbenzyl)-4-(3-morpholinylacetyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.416924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.586643
• LogD (pH = 7.4): 0.1298691
• Log P: 0.7019775
• Molar Refractivity: 96.2639 cm^3
• Polarizability: 37.297134 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: 0.24
• LOG S: -3.23
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4