4-[2-(2-methoxyethoxy)acetyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 864422
• Molecular Formular: C17H24N2O5
• Molecular Mass: 336.38286
• Monoisotopic Mass: 336.16852188
• SMILES: N1(C(=O)CN(C(=O)COCCOC)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COCCOCC(=O)N1CCN(C(=O)C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H24N2O5/c1-22-8-9-24-13-17(21)19-7-6-18(16(20)12-19)11-14-4-3-5-15(10-14)23-2/h3-5,10H,6-9,11-13H2,1-2H3
• InChIKey: AWJIKLDSZLZLBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methoxyethoxy)acetyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[2-(2-methoxyethoxy)acetyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 1-(3-methoxybenzyl)-4-[(2-methoxyethoxy)acetyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.240158
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.29036352
• LogD (pH = 7.4): -0.29036352
• Log P: -0.29036352
• Molar Refractivity: 88.5632 cm^3
• Polarizability: 34.384735 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.29
• LOG S: -3.21
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 8