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

• ChemBase ID: 602247
• Molecular Formular: C18H26FN3O3
• Molecular Mass: 351.4157432
• Monoisotopic Mass: 351.19581993
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC)CC
• InChI: InChI=1S/C18H26FN3O3/c1-4-21(5-2)17(23)11-16-18(24)20-8-9-22(16)12-13-6-7-14(25-3)10-15(13)19/h6-7,10,16H,4-5,8-9,11-12H2,1-3H3,(H,20,24)
• InChIKey: YOUGCXANCBSYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6662593
• LogD (pH = 7.4): 0.89987415
• Log P: 0.9038428
• Molar Refractivity: 93.7569 cm^3
• Polarizability: 36.01608 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.32
• LOG S: -3.35
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7