N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase ID: 450937
• Molecular Formular: C19H21F3N4O2S
• Molecular Mass: 426.4558496
• Monoisotopic Mass: 426.13373159
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(sc1)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCc1csc(n1)C
• InChI: InChI=1S/C19H21F3N4O2S/c1-12-25-15(11-29-12)9-24-17(27)8-16-18(28)23-5-6-26(16)10-13-3-2-4-14(7-13)19(20,21)22/h2-4,7,11,16H,5-6,8-10H2,1H3,(H,23,28)(H,24,27)
• InChIKey: YQWGVFUWDZLUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC Traditional name: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• Synonyms: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.273117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2206823
• LogD (pH = 7.4): 1.4434054
• Log P: 1.4471712
• Molar Refractivity: 102.3966 cm^3
• Polarizability: 38.593315 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -3.07
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6