N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase ID: 656367
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cnn(c1)C)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-28(16-20-15-27-29(2)17-20)24(31)14-23-25(32)26-12-13-30(23)18-19-8-10-22(11-9-19)21-6-4-3-5-7-21/h3-11,15,17,23H,12-14,16,18H2,1-2H3,(H,26,32)
• InChIKey: CNKWDEIQZWCIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9707155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8002594
• LogD (pH = 7.4): 1.9292383
• Log P: 2.0047548
• Molar Refractivity: 136.2323 cm^3
• Polarizability: 49.228848 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -2.6
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7