N-ethyl-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)acetamide

• ChemBase ID: 830111
• Molecular Formular: C18H26FN3O4
• Molecular Mass: 367.4151432
• Monoisotopic Mass: 367.19073455
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC)CC
• InChI: InChI=1S/C18H26FN3O4/c1-3-21(8-9-23)17(24)11-16-18(25)20-6-7-22(16)12-13-4-5-14(26-2)10-15(13)19/h4-5,10,16,23H,3,6-9,11-12H2,1-2H3,(H,20,25)
• InChIKey: WFNFDDWDKKLJBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.267109
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.38065082
• LogD (pH = 7.4): -0.14703643
• Log P: -0.14306714
• Molar Refractivity: 95.3006 cm^3
• Polarizability: 36.677063 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: -0.52
• LOG S: -2.75