N-methyl-N-[2-(oxan-4-yl)ethyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide

• ChemBase ID: 388001
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: C(C1C(=O)NCCN1C/C=C/c1ccccc1)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCC1CCOCC1)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H33N3O3/c1-25(14-9-20-10-16-29-17-11-20)22(27)18-21-23(28)24-12-15-26(21)13-5-8-19-6-3-2-4-7-19/h2-8,20-21H,9-18H2,1H3,(H,24,28)/b8-5+
• InChIKey: QVJGNQOMFAMXDT-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(oxan-4-yl)ethyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-methyl-N-[2-(oxan-4-yl)ethyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• Synonyms: N-methyl-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87705886
• LogD (pH = 7.4): 1.580447
• Log P: 1.6035137
• Molar Refractivity: 115.8702 cm^3
• Polarizability: 44.644703 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -2.23
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8