2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase ID: 383819
• Molecular Formular: C22H24F3N3O3
• Molecular Mass: 435.4394696
• Monoisotopic Mass: 435.1769763
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(C(F)(F)F)ccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F3N3O3/c1-31-18-7-3-5-16(11-18)14-28-9-8-26-21(30)19(28)12-20(29)27-13-15-4-2-6-17(10-15)22(23,24)25/h2-7,10-11,19H,8-9,12-14H2,1H3,(H,26,30)(H,27,29)
• InChIKey: JBEYZQNPVKJVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0581
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6585848
• LogD (pH = 7.4): 2.4003203
• Log P: 2.4261706
• Molar Refractivity: 109.7329 cm^3
• Polarizability: 41.44446 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.62
• LOG S: -2.98
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6