3-benzyl-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-2-one

• ChemBase ID: 560533
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: c1(C(=O)N2C(C(=O)NCC2)Cc2ccccc2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C18H21N3O2S/c1-2-6-16-20-14(12-24-16)18(23)21-10-9-19-17(22)15(21)11-13-7-4-3-5-8-13/h3-5,7-8,12,15H,2,6,9-11H2,1H3,(H,19,22)
• InChIKey: VTSYMAFTJRMDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-2-one
• Synonyms: 3-benzyl-4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.562349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5323308
• LogD (pH = 7.4): 2.5323327
• Log P: 2.5323331
• Molar Refractivity: 93.3822 cm^3
• Polarizability: 35.696266 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.45
• LOG S: -2.09
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5