N-benzyl-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 409269
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccccc1)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCc1ccccc1
• InChI: InChI=1S/C18H27N3O2/c1-18(2,3)13-21-10-9-19-17(23)15(21)11-16(22)20-12-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: NHJFGDMRDAPQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-benzyl-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-benzyl-2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3994055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19877481
• LogD (pH = 7.4): 1.3480257
• Log P: 1.6038243
• Molar Refractivity: 90.8257 cm^3
• Polarizability: 35.637924 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -1.07
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6