methyl 4-{2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamido}butanoate

• ChemBase ID: 439962
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC(=O)OC)Cc1ncccc1
• Canonical SMILES: COC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1ccccn1
• InChI: InChI=1S/C17H24N4O4/c1-25-16(23)6-4-8-19-15(22)11-14-17(24)20-9-10-21(14)12-13-5-2-3-7-18-13/h2-3,5,7,14H,4,6,8-12H2,1H3,(H,19,22)(H,20,24)
• InChIKey: ADAUIGNVLCHFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamido}butanoate
• IUPAC Traditional name: methyl 4-{2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamido}butanoate
• Synonyms: methyl 4-({[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetyl}amino)butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.746403
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1912131
• LogD (pH = 7.4): -1.0080441
• Log P: -1.0051291
• Molar Refractivity: 90.3124 cm^3
• Polarizability: 35.560627 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.25
• LOG S: -1.03
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 8