2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-methylacetamide

• ChemBase ID: 846093
• Molecular Formular: C16H21F2N3O3
• Molecular Mass: 341.3530464
• Monoisotopic Mass: 341.15509799
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C16H21F2N3O3/c1-20(6-7-22)15(23)9-14-16(24)19-4-5-21(14)10-11-2-3-12(17)13(18)8-11/h2-3,8,14,22H,4-7,9-10H2,1H3,(H,19,24)
• InChIKey: DUDUYEJCKCYATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-methylacetamide
• IUPAC Traditional name: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-methylacetamide
• Synonyms: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.751088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3999177
• LogD (pH = 7.4): -0.20271175
• Log P: -0.19950189
• Molar Refractivity: 84.3052 cm^3
• Polarizability: 32.060654 Å^3
• Polar Surface Area: 72.88 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: -1.06
• LOG S: -2.09
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6