N-cyclohexyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-(prop-2-yn-1-yl)acetamide

• ChemBase ID: 655044
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: C(C(=O)N(C1CCCCC1)CC#C)C1C(=O)NCCN1CCCc1ccccc1
• Canonical SMILES: C#CCN(C(=O)CC1N(CCCc2ccccc2)CCNC1=O)C1CCCCC1
• InChI: InChI=1S/C24H33N3O2/c1-2-16-27(21-13-7-4-8-14-21)23(28)19-22-24(29)25-15-18-26(22)17-9-12-20-10-5-3-6-11-20/h1,3,5-6,10-11,21-22H,4,7-9,12-19H2,(H,25,29)
• InChIKey: ZHZKRHOSRLGVRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-(prop-2-yn-1-yl)acetamide
• IUPAC Traditional name: N-cyclohexyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-(prop-2-yn-1-yl)acetamide
• Synonyms: N-cyclohexyl-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]-N-2-propyn-1-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4042635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4487438
• LogD (pH = 7.4): 2.8179476
• Log P: 2.9657798
• Molar Refractivity: 115.5305 cm^3
• Polarizability: 44.790287 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.66
• LOG S: -2.52
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 9