1-(3-chlorophenyl)-4-{2-[(2-methoxyethyl)(methyl)amino]acetyl}piperazin-2-one

• ChemBase ID: 363863
• Molecular Formular: C16H22ClN3O3
• Molecular Mass: 339.81718
• Monoisotopic Mass: 339.13496926
• SMILES: N1(C(=O)CN(C(=O)CN(CCOC)C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: COCCN(CC(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C16H22ClN3O3/c1-18(8-9-23-2)11-15(21)19-6-7-20(16(22)12-19)14-5-3-4-13(17)10-14/h3-5,10H,6-9,11-12H2,1-2H3
• InChIKey: UTOCDSBAOLQOLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-{2-[(2-methoxyethyl)(methyl)amino]acetyl}piperazin-2-one
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-{2-[(2-methoxyethyl)(methyl)amino]acetyl}piperazin-2-one
• Synonyms: 1-(3-chlorophenyl)-4-[N-(2-methoxyethyl)-N-methylglycyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2981205
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9522497
• LogD (pH = 7.4): 0.34884045
• Log P: 0.4704578
• Molar Refractivity: 89.0454 cm^3
• Polarizability: 34.549335 Å^3
• Polar Surface Area: 53.09 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: 0.81
• LOG S: -2.37
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6