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

• ChemBase ID: 456726
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H21N3O2/c1-19-17(22)11-16-18(23)20-8-9-21(16)12-13-6-7-14-4-2-3-5-15(14)10-13/h2-7,10,16H,8-9,11-12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: CBQLKRPKIRLARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343996
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3432504
• LogD (pH = 7.4): 0.8746002
• Log P: 0.9709969
• Molar Refractivity: 89.1336 cm^3
• Polarizability: 35.785297 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.55
• LOG S: -1.94
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4