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

• ChemBase ID: 443840
• Molecular Formular: C16H19F3N4O3
• Molecular Mass: 372.3422696
• Monoisotopic Mass: 372.14092515
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCC(=O)N
• InChI: InChI=1S/C16H19F3N4O3/c17-16(18,19)11-4-2-1-3-10(11)9-23-6-5-21-15(26)12(23)7-14(25)22-8-13(20)24/h1-4,12H,5-9H2,(H2,20,24)(H,21,26)(H,22,25)
• InChIKey: BKWJSVIAWOTNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3741
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.81591564
• LogD (pH = 7.4): -0.47629917
• Log P: -0.46959063
• Molar Refractivity: 86.5639 cm^3
• Polarizability: 32.591618 Å^3
• Polar Surface Area: 104.53 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: -0.93
• LOG S: -2.43
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7