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

• ChemBase ID: 391803
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCCCNC(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H27N3O2/c1-2-3-10-22-20(25)14-19-21(26)23-11-12-24(19)15-16-8-9-17-6-4-5-7-18(17)13-16/h4-9,13,19H,2-3,10-12,14-15H2,1H3,(H,22,25)(H,23,26)
• InChIKey: OTAZSZMVIWVQPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.448189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0541452
• LogD (pH = 7.4): 2.2129571
• Log P: 2.294896
• Molar Refractivity: 103.0072 cm^3
• Polarizability: 41.32092 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.14
• LOG S: -3.6
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7