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

• ChemBase ID: 400818
• Molecular Formular: C18H31N3O3
• Molecular Mass: 337.45704
• Monoisotopic Mass: 337.23654187
• SMILES: C(C1C(=O)NCCN1CC=C(C)C)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N(CC1CCOCC1)C)C
• InChI: InChI=1S/C18H31N3O3/c1-14(2)4-8-21-9-7-19-18(23)16(21)12-17(22)20(3)13-15-5-10-24-11-6-15/h4,15-16H,5-13H2,1-3H3,(H,19,23)
• InChIKey: WICSUJPOAQFRRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.51
• LOG S: -1.01
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 95.3792 cm^3
• Polarizability: 36.82746 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.450343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8259393
• LogD (pH = 7.4): 0.20582493
• Log P: 0.26375607