2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase ID: 711271
• Molecular Formular: C23H26N6O2S
• Molecular Mass: 450.55654
• Monoisotopic Mass: 450.1837951
• SMILES: n1c([nH]nc1)SCCNC(=O)CC1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C23H26N6O2S/c30-21(24-11-13-32-23-26-16-27-28-23)14-20-22(31)25-10-12-29(20)15-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,16,20H,10-15H2,(H,24,30)(H,25,31)(H,26,27,28)
• InChIKey: WCXRADWSWPWNIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]acetamide
• Synonyms: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4838414
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8803845
• LogD (pH = 7.4): 1.7371871
• Log P: 1.7889932
• Molar Refractivity: 127.2055 cm^3
• Polarizability: 49.645496 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.67
• LOG S: -3.11
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 9