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

• ChemBase ID: 524627
• Molecular Formular: C30H35N3O3
• Molecular Mass: 485.6172
• Monoisotopic Mass: 485.267842
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)CC)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COc1ccccc1Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C30H35N3O3/c1-4-26-29(27(34)21-23(2)33(26)22-25-14-8-9-15-28(25)36-3)30(35)32-19-17-31(18-20-32)16-10-13-24-11-6-5-7-12-24/h5-15,21H,4,16-20,22H2,1-3H3/b13-10+
• InChIKey: HCASEEVZWWXOSG-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridin-4-one
• Synonyms: 2-ethyl-1-(2-methoxybenzyl)-6-methyl-3-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.02267
• LogD (pH = 7.4): 4.5462723
• Log P: 4.55943
• Molar Refractivity: 148.8203 cm^3
• Polarizability: 55.595345 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.37
• LOG S: -4.46
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 6