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

• ChemBase ID: 566848
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc(nc1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCc1cnc(cn1)C
• InChI: InChI=1S/C23H25N5O2/c1-16-12-26-19(13-25-16)14-27-22(29)11-21-23(30)24-9-10-28(21)15-18-7-4-6-17-5-2-3-8-20(17)18/h2-8,12-13,21H,9-11,14-15H2,1H3,(H,24,30)(H,27,29)
• InChIKey: QERJKRCZECBQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.693329
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0750009
• LogD (pH = 7.4): 0.3155747
• Log P: 0.47296727
• Molar Refractivity: 113.5017 cm^3
• Polarizability: 45.342495 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.04
• LOG S: -2.1
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6