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

• ChemBase ID: 533921
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(C)C)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: OCC(NC(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)(C)C
• InChI: InChI=1S/C23H29N3O3/c1-23(2,16-27)25-21(28)14-20-22(29)24-12-13-26(20)15-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,20,27H,12-16H2,1-2H3,(H,24,29)(H,25,28)
• InChIKey: QNPIZUBRYRRPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxy-2-methylpropan-2-yl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-(1-hydroxy-2-methylpropan-2-yl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-(2-hydroxy-1,1-dimethylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157573
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5688311
• LogD (pH = 7.4): 1.5808929
• Log P: 1.6357952
• Molar Refractivity: 113.1689 cm^3
• Polarizability: 45.369774 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.17
• LOG S: -2.15
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7