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

• ChemBase ID: 638664
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: n1c(scc1C)CNC(=O)CC1C(=O)NCCN1CCCc1ccccc1
• Canonical SMILES: O=C(CC1N(CCCc2ccccc2)CCNC1=O)NCc1scc(n1)C
• InChI: InChI=1S/C20H26N4O2S/c1-15-14-27-19(23-15)13-22-18(25)12-17-20(26)21-9-11-24(17)10-5-8-16-6-3-2-4-7-16/h2-4,6-7,14,17H,5,8-13H2,1H3,(H,21,26)(H,22,25)
• InChIKey: IFAZBCSMGCSOLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4138
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1850665
• LogD (pH = 7.4): 1.1633519
• Log P: 1.3025526
• Molar Refractivity: 105.7789 cm^3
• Polarizability: 41.021294 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -2.68
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8