N-(3-methoxypropyl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 545315
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC)Cc1c(C)cccc1
• Canonical SMILES: COCCCNC(=O)CC1C(=O)NCCN1Cc1ccccc1C
• InChI: InChI=1S/C18H27N3O3/c1-14-6-3-4-7-15(14)13-21-10-9-20-18(23)16(21)12-17(22)19-8-5-11-24-2/h3-4,6-7,16H,5,8-13H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: GTDRRRSWYJGLIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(3-methoxypropyl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(3-methoxypropyl)-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.215096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8584134
• LogD (pH = 7.4): 0.40002066
• Log P: 0.5079258
• Molar Refractivity: 93.6335 cm^3
• Polarizability: 36.25918 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: 1.9
• LOG S: -0.69
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7