N-tert-butyl-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 424935
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NC(C)(C)C
• InChI: InChI=1S/C18H27N3O3/c1-18(2,3)20-16(22)11-15-17(23)19-8-9-21(15)12-13-6-5-7-14(10-13)24-4/h5-7,10,15H,8-9,11-12H2,1-4H3,(H,19,23)(H,20,22)
• InChIKey: HURVULBRHGNHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-tert-butyl-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(tert-butyl)-2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184991
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2150362
• LogD (pH = 7.4): 0.85853386
• Log P: 0.8778086
• Molar Refractivity: 92.9522 cm^3
• Polarizability: 36.318604 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -1.06
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5