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

• ChemBase ID: 516187
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CC(NC(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C20H25N3O2/c1-14(2)22-19(24)12-18-20(25)21-9-10-23(18)13-15-7-8-16-5-3-4-6-17(16)11-15/h3-8,11,14,18H,9-10,12-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: CJXROXCYACPGRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.411591
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5695022
• LogD (pH = 7.4): 1.6737857
• Log P: 1.7443799
• Molar Refractivity: 98.301 cm^3
• Polarizability: 39.47555 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.42
• LOG S: -2.89
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5