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

• ChemBase ID: 694380
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: N1(C(=O)Cn2c(=O)cccc2)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCNC(=O)C1Cc1ccccc1)Cn1ccccc1=O
• InChI: InChI=1S/C18H19N3O3/c22-16-8-4-5-10-20(16)13-17(23)21-11-9-19-18(24)15(21)12-14-6-2-1-3-7-14/h1-8,10,15H,9,11-13H2,(H,19,24)
• InChIKey: KFMDSJWAUDUMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.109551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30721322
• LogD (pH = 7.4): 0.30721316
• Log P: 0.30721322
• Molar Refractivity: 90.5896 cm^3
• Polarizability: 34.124996 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.28
• LOG S: -2.64
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4