N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase ID: 350485
• Molecular Formular: C25H28N4O2S
• Molecular Mass: 448.58042
• Monoisotopic Mass: 448.19329716
• SMILES: n1c(scc1CNC(=O)CC1C(=O)NCCN1CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C25H28N4O2S/c30-23(27-17-21-18-32-24(28-21)15-20-9-5-2-6-10-20)16-22-25(31)26-12-14-29(22)13-11-19-7-3-1-4-8-19/h1-10,18,22H,11-17H2,(H,26,31)(H,27,30)
• InChIKey: NSDJHTXJIMJHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.777493
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3686659
• LogD (pH = 7.4): 2.5939662
• Log P: 2.6923237
• Molar Refractivity: 125.8998 cm^3
• Polarizability: 48.75955 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.6
• LOG S: -3.85
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 9