2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase ID: 596720
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1[nH]cc(n1)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN5O2/c1-13-10-22-17(23-13)12-24(2)18(26)9-16-19(27)21-7-8-25(16)11-14-3-5-15(20)6-4-14/h3-6,10,16H,7-9,11-12H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: FDLBCISWXMPDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• Synonyms: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.246796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0342063
• LogD (pH = 7.4): 0.12485907
• Log P: 0.15843791
• Molar Refractivity: 99.2824 cm^3
• Polarizability: 37.98964 Å^3
• Polar Surface Area: 81.33 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: 1.25
• LOG S: -1.08
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6