N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 520505
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)CC1N(CCNC1=O)CC(C)C)C
• InChI: InChI=1S/C19H30N4O2/c1-5-15-6-7-16(21-11-15)13-22(4)18(24)10-17-19(25)20-8-9-23(17)12-14(2)3/h6-7,11,14,17H,5,8-10,12-13H2,1-4H3,(H,20,25)
• InChIKey: DQJUKOCFEDUGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[(5-ethyl-2-pyridinyl)methyl]-2-(1-isobutyl-3-oxo-2-piperazinyl)-N-methylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 0.3
• LOG S: -1.99
• Polar Surface Area: 65.54 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.101361
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65147257
• LogD (pH = 7.4): 0.9736225
• Log P: 1.271289
• Molar Refractivity: 98.2874 cm^3
• Polarizability: 38.34664 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7