2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methoxyethyl)-N-methylacetamide

• ChemBase ID: 716034
• Molecular Formular: C18H26FN3O4
• Molecular Mass: 367.4151432
• Monoisotopic Mass: 367.19073455
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC)C
• InChI: InChI=1S/C18H26FN3O4/c1-21(8-9-25-2)17(23)11-16-18(24)20-6-7-22(16)12-13-4-5-14(26-3)10-15(13)19/h4-5,10,16H,6-9,11-12H2,1-3H3,(H,20,24)
• InChIKey: RZWBXNMWDBUTAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methoxyethyl)-N-methylacetamide
• IUPAC Traditional name: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methoxyethyl)-N-methylacetamide
• Synonyms: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-methoxyethyl)-N-methylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.91
• LOG S: -0.15
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 95.3032 cm^3
• Polarizability: 36.746307 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.269257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11267395
• LogD (pH = 7.4): 0.13887773
• Log P: 0.14325142