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

• ChemBase ID: 753703
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCCNC(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H27N3O3/c1-27-13-5-10-22-20(25)14-19-21(26)23-11-12-24(19)15-17-8-4-7-16-6-2-3-9-18(16)17/h2-4,6-9,19H,5,10-15H2,1H3,(H,22,25)(H,23,26)
• InChIKey: WKYFZXPWWRVHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.263421
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6209093
• LogD (pH = 7.4): 0.8077589
• Log P: 0.9839812
• Molar Refractivity: 105.0425 cm^3
• Polarizability: 41.994877 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -2.65
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8