N-methyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase ID: 338156
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(Cc1nccs1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nccs1)C)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O2S/c1-22(14-17-20-9-12-26-17)18(24)13-16-19(25)21-8-11-23(16)10-7-15-5-3-2-4-6-15/h2-6,9,12,16H,7-8,10-11,13-14H2,1H3,(H,21,25)
• InChIKey: HVILTUJXHFPZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC Traditional name: N-methyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide
• Synonyms: N-methyl-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]-N-(1,3-thiazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.864569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37320107
• LogD (pH = 7.4): 0.85194254
• Log P: 0.9502898
• Molar Refractivity: 101.4831 cm^3
• Polarizability: 39.265778 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -1.63
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7