2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 858813
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: N1(C(C(=O)NCC1)CC(=O)N)Cc1cc2c(cc1)cccc2
• Canonical SMILES: NC(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H19N3O2/c18-16(21)10-15-17(22)19-7-8-20(15)11-12-5-6-13-3-1-2-4-14(13)9-12/h1-6,9,15H,7-8,10-11H2,(H2,18,21)(H,19,22)
• InChIKey: SOGMGNDILFRCJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: 2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: 2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.67
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: -0.01

JChem

• Molar Refractivity: 84.2369 cm^3
• Polarizability: 33.94046 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.308568
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5485941
• LogD (pH = 7.4): 0.6547167
• Log P: 0.7473209