1-(4-chlorophenyl)-4-[2-(2-methoxyethoxy)acetyl]-5-methylpiperazin-2-one

• ChemBase ID: 852423
• Molecular Formular: C16H21ClN2O4
• Molecular Mass: 340.80194
• Monoisotopic Mass: 340.11898484
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)COCCOC)c1ccc(cc1)Cl
• Canonical SMILES: COCCOCC(=O)N1CC(=O)N(CC1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H21ClN2O4/c1-12-9-19(14-5-3-13(17)4-6-14)15(20)10-18(12)16(21)11-23-8-7-22-2/h3-6,12H,7-11H2,1-2H3
• InChIKey: XIHHOSNAARWUCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-4-[2-(2-methoxyethoxy)acetyl]-5-methylpiperazin-2-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-4-[2-(2-methoxyethoxy)acetyl]-5-methylpiperazin-2-one
• Synonyms: 1-(4-chlorophenyl)-4-[(2-methoxyethoxy)acetyl]-5-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.288363
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8214128
• LogD (pH = 7.4): 0.8214128
• Log P: 0.8214128
• Molar Refractivity: 86.4886 cm^3
• Polarizability: 33.745823 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.74
• LOG S: -3.17
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6