N-(2-methylprop-2-en-1-yl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase ID: 322115
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCC(=C)C
• Canonical SMILES: CC(=C)CNC(=O)CC1N(CCCc2ccccc2)CCNC1=O
• InChI: InChI=1S/C19H27N3O2/c1-15(2)14-21-18(23)13-17-19(24)20-10-12-22(17)11-6-9-16-7-4-3-5-8-16/h3-5,7-8,17H,1,6,9-14H2,2H3,(H,20,24)(H,21,23)
• InChIKey: FJTRVNOCBWRRGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylprop-2-en-1-yl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-(2-methylprop-2-en-1-yl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• Synonyms: N-(2-methyl-2-propen-1-yl)-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451138
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.072509944
• LogD (pH = 7.4): 1.5089653
• Log P: 1.6893611
• Molar Refractivity: 95.4841 cm^3
• Polarizability: 37.16565 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.82
• LOG S: -2.08
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8