3-methyl-4-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperazin-2-one

• ChemBase ID: 658220
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: N1(C/C(=C\CC(C)C)/c2ccccc2)C(C(=O)NCC1)C
• Canonical SMILES: CC(C/C=C(/c1ccccc1)\CN1CCNC(=O)C1C)C
• InChI: InChI=1S/C18H26N2O/c1-14(2)9-10-17(16-7-5-4-6-8-16)13-20-12-11-19-18(21)15(20)3/h4-8,10,14-15H,9,11-13H2,1-3H3,(H,19,21)/b17-10+
• InChIKey: WUQPKCJJKFOUFE-LICLKQGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperazin-2-one
• IUPAC Traditional name: 3-methyl-4-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperazin-2-one
• Synonyms: 3-methyl-4-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.669874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5143294
• LogD (pH = 7.4): 3.265542
• Log P: 3.2920654
• Molar Refractivity: 88.2803 cm^3
• Polarizability: 34.29352 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.94
• LOG S: -3.8
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5