4-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase ID: 858271
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: N1(C(=O)CN(C(=O)Cn2c(=O)c(ccc2)OC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C19H21N3O5/c1-26-15-6-3-5-14(11-15)22-10-9-20(13-18(22)24)17(23)12-21-8-4-7-16(27-2)19(21)25/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: NHNSSCGHFFBUJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[2-(3-methoxy-2-oxopyridin-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one
• Synonyms: 4-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.243867
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.3279111
• LogD (pH = 7.4): -0.3279111
• Log P: -0.3279111
• Molar Refractivity: 99.3328 cm^3
• Polarizability: 37.371723 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.6
• LOG S: -2.42
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5