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

• ChemBase ID: 578285
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(C)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CC(CNC(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C21H27N3O2/c1-15(2)13-23-20(25)12-19-21(26)22-9-10-24(19)14-16-7-8-17-5-3-4-6-18(17)11-16/h3-8,11,15,19H,9-10,12-14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: DBBGMPOLNJIDLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4478655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9745495
• LogD (pH = 7.4): 2.1333613
• Log P: 2.2153
• Molar Refractivity: 102.8778 cm^3
• Polarizability: 41.32092 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: 1.96
• LOG S: -3.45
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6