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

• ChemBase ID: 626477
• Molecular Formular: C18H24F3N3O3
• Molecular Mass: 387.3966696
• Monoisotopic Mass: 387.1769763
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(C)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)(C)C
• InChI: InChI=1S/C18H24F3N3O3/c1-17(2,11-25)23-15(26)9-14-16(27)22-6-7-24(14)10-12-4-3-5-13(8-12)18(19,20)21/h3-5,8,14,25H,6-7,9-11H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: DDCGOYMBSSRXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxy-2-methylpropan-2-yl)-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC Traditional name: N-(1-hydroxy-2-methylpropan-2-yl)-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• Synonyms: N-(2-hydroxy-1,1-dimethylethyl)-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.652458
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6414292
• LogD (pH = 7.4): 0.8627031
• Log P: 0.86641836
• Molar Refractivity: 94.0064 cm^3
• Polarizability: 35.576733 Å^3
• Polar Surface Area: 81.67 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: 2.16
• LOG S: -1.88
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6