methyl 2-[4-(2-methyl-1,6-naphthyridine-3-carbonyl)-2-oxopiperazin-1-yl]acetate

• ChemBase ID: 380375
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: c1(C(=O)N2CC(=O)N(CC(=O)OC)CC2)c(nc2c(c1)cncc2)C
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)C(=O)c1cc2cnccc2nc1C
• InChI: InChI=1S/C17H18N4O4/c1-11-13(7-12-8-18-4-3-14(12)19-11)17(24)21-6-5-20(15(22)9-21)10-16(23)25-2/h3-4,7-8H,5-6,9-10H2,1-2H3
• InChIKey: YKXXEJHEHSLNMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(2-methyl-1,6-naphthyridine-3-carbonyl)-2-oxopiperazin-1-yl]acetate
• IUPAC Traditional name: methyl 2-[4-(2-methyl-1,6-naphthyridine-3-carbonyl)-2-oxopiperazin-1-yl]acetate
• Synonyms: methyl {4-[(2-methyl-1,6-naphthyridin-3-yl)carbonyl]-2-oxo-1-piperazinyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.348267
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0878363
• LogD (pH = 7.4): -1.0866789
• Log P: -1.0866641
• Molar Refractivity: 87.8706 cm^3
• Polarizability: 34.816227 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.28
• LOG S: -0.8
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 3