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

• ChemBase ID: 721984
• Molecular Formular: C16H22FN3O3
• Molecular Mass: 323.3625832
• Monoisotopic Mass: 323.1645198
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1c(cc(cc1)OC)F
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C16H22FN3O3/c1-3-18-15(21)9-14-16(22)19-6-7-20(14)10-11-4-5-12(23-2)8-13(11)17/h4-5,8,14H,3,6-7,9-10H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: ANSUZOOQPIYPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.181322
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09524527
• LogD (pH = 7.4): 0.31959045
• Log P: 0.3233588
• Molar Refractivity: 84.1116 cm^3
• Polarizability: 32.354042 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.14
• LOG S: -2.75
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6