N-methyl-2-[2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]acetamide

• ChemBase ID: 648401
• Molecular Formular: C17H21F3N4O3
• Molecular Mass: 386.3688496
• Monoisotopic Mass: 386.15657521
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)NC)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CNC(=O)CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O3/c1-21-15(26)9-23-14(25)8-13-16(27)22-5-6-24(13)10-11-3-2-4-12(7-11)17(18,19)20/h2-4,7,13H,5-6,8-10H2,1H3,(H,21,26)(H,22,27)(H,23,25)
• InChIKey: BJNORMZVFGJHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]acetamide
• IUPAC Traditional name: N-methyl-2-[2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]acetamide
• Synonyms: N~1~-methyl-N~2~-({3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.439573
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5087896
• LogD (pH = 7.4): -0.25050154
• Log P: -0.24591458
• Molar Refractivity: 91.4606 cm^3
• Polarizability: 34.40033 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.61
• LOG S: -2.81
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7