N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide

• ChemBase ID: 781226
• Molecular Formular: C17H31N3O3
• Molecular Mass: 325.44634
• Monoisotopic Mass: 325.23654187
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N(CC1CCOCC1)C)C
• InChI: InChI=1S/C17H31N3O3/c1-13(2)11-20-7-6-18-17(22)15(20)10-16(21)19(3)12-14-4-8-23-9-5-14/h13-15H,4-12H2,1-3H3,(H,18,22)
• InChIKey: PLLAFVIRMBESQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide
• IUPAC Traditional name: N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide
• Synonyms: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.448523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7711259
• LogD (pH = 7.4): -0.16633041
• Log P: 0.14681315
• Molar Refractivity: 90.0052 cm^3
• Polarizability: 35.23421 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: 0.26
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5