3-{2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamido}propanamide

• ChemBase ID: 446663
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC(=O)N)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCCC(=O)N
• InChI: InChI=1S/C20H24N4O3/c21-18(25)7-8-22-19(26)12-17-20(27)23-9-10-24(17)13-14-5-6-15-3-1-2-4-16(15)11-14/h1-6,11,17H,7-10,12-13H2,(H2,21,25)(H,22,26)(H,23,27)
• InChIKey: LADYYYCXZGVQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamido}propanamide
• IUPAC Traditional name: 3-{2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamido}propanamide
• Synonyms: N~3~-{[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetyl}-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.221534
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3617003
• LogD (pH = 7.4): -0.20289223
• Log P: -0.120949626
• Molar Refractivity: 101.7398 cm^3
• Polarizability: 40.662235 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.54
• LOG S: -2.73
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7