4-[2-(dimethylamino)acetyl]-1-phenylpiperazin-2-one

• ChemBase ID: 687828
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: N1(C(=O)CN(C(=O)CN(C)C)CC1)c1ccccc1
• Canonical SMILES: CN(CC(=O)N1CCN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C14H19N3O2/c1-15(2)10-13(18)16-8-9-17(14(19)11-16)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
• InChIKey: WDFQQMLLPQEBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)acetyl]-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-[2-(dimethylamino)acetyl]-1-phenylpiperazin-2-one
• Synonyms: 4-(N,N-dimethylglycyl)-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.30134
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7873129
• LogD (pH = 7.4): -0.2985387
• Log P: -0.086611375
• Molar Refractivity: 73.1971 cm^3
• Polarizability: 28.265188 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.61
• LOG S: -1.63
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3