N-[(5-methylthiophen-2-yl)methyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase ID: 474117
• Molecular Formular: C20H22F3N3O2S
• Molecular Mass: 425.4677896
• Monoisotopic Mass: 425.13848262
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1sc(cc1)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCc1ccc(s1)C
• InChI: InChI=1S/C20H22F3N3O2S/c1-13-5-6-16(29-13)11-25-18(27)10-17-19(28)24-7-8-26(17)12-14-3-2-4-15(9-14)20(21,22)23/h2-6,9,17H,7-8,10-12H2,1H3,(H,24,28)(H,25,27)
• InChIKey: GPDWQCYTRGWVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylthiophen-2-yl)methyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC Traditional name: N-[(5-methylthiophen-2-yl)methyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• Synonyms: N-[(5-methyl-2-thienyl)methyl]-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.544731
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9057345
• LogD (pH = 7.4): 3.1386104
• Log P: 3.1425838
• Molar Refractivity: 105.2159 cm^3
• Polarizability: 39.4039 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.85
• LOG S: -3.63
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6