6-ethyl-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 650619
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H25N3O2/c1-2-19-15-18(16-20(25)22-19)21(26)24-13-11-23(12-14-24)10-6-9-17-7-4-3-5-8-17/h3-9,15-16H,2,10-14H2,1H3,(H,22,25)/b9-6+
• InChIKey: DVVBSWCISSLGCZ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-ethyl-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1H-pyridin-2-one
• Synonyms: 6-ethyl-4-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}carbonyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.937939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8778752
• LogD (pH = 7.4): 1.9360498
• Log P: 1.9984288
• Molar Refractivity: 106.9845 cm^3
• Polarizability: 39.791916 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -3.27
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5