4-(2-ethoxypyridine-3-carbonyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase ID: 691001
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(C(=O)c2c(nccc2)OCC)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCN(C(=O)C1C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H23N3O4/c1-4-27-18-17(6-5-11-21-18)20(25)22-12-13-23(19(24)14(22)2)15-7-9-16(26-3)10-8-15/h5-11,14H,4,12-13H2,1-3H3
• InChIKey: FUHZADZKVDQICS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethoxypyridine-3-carbonyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC Traditional name: 4-(2-ethoxypyridine-3-carbonyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• Synonyms: 4-[(2-ethoxy-3-pyridinyl)carbonyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.313774
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8630208
• LogD (pH = 7.4): 1.8630786
• Log P: 1.8630793
• Molar Refractivity: 100.7641 cm^3
• Polarizability: 38.440346 Å^3
• Polar Surface Area: 71.97 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: 1.79
• LOG S: -3.42
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5