2-(1-ethyl-3-oxopiperazin-2-yl)-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)acetamide

• ChemBase ID: 365961
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(C(=O)N(Cc1cc(ccc1)C)C(C)C)C1C(=O)NCCN1CC
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)N(C(C)C)Cc1cccc(c1)C
• InChI: InChI=1S/C19H29N3O2/c1-5-21-10-9-20-19(24)17(21)12-18(23)22(14(2)3)13-16-8-6-7-15(4)11-16/h6-8,11,14,17H,5,9-10,12-13H2,1-4H3,(H,20,24)
• InChIKey: WCEQUHWUFGNECE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethyl-3-oxopiperazin-2-yl)-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-(1-ethyl-3-oxopiperazin-2-yl)-N-isopropyl-N-[(3-methylphenyl)methyl]acetamide
• Synonyms: 2-(1-ethyl-3-oxopiperazin-2-yl)-N-isopropyl-N-(3-methylbenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.326599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6835721
• LogD (pH = 7.4): 1.7797557
• Log P: 1.8488085
• Molar Refractivity: 96.5373 cm^3
• Polarizability: 37.40238 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -4.36
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6