N-[(5-ethylpyridin-2-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 393873
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc(cc1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H28N4O2/c1-2-18-10-11-21(27-15-18)16-28-24(30)14-23-25(31)26-12-13-29(23)17-20-8-5-7-19-6-3-4-9-22(19)20/h3-11,15,23H,2,12-14,16-17H2,1H3,(H,26,31)(H,28,30)
• InChIKey: AGHUWWUSSCJWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethylpyridin-2-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(5-ethylpyridin-2-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[(5-ethyl-2-pyridinyl)methyl]-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.089747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9039235
• LogD (pH = 7.4): 2.3500843
• Log P: 2.5172596
• Molar Refractivity: 120.7093 cm^3
• Polarizability: 48.096294 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.52
• LOG S: -2.84
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6