1-[2-(2-ethylphenoxy)ethyl]-4-(oxolane-2-carbonyl)piperazine

• ChemBase ID: 368473
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: C(=O)(N1CCN(CC1)CCOc1c(CC)cccc1)C1OCCC1
• Canonical SMILES: CCc1ccccc1OCCN1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C19H28N2O3/c1-2-16-6-3-4-7-17(16)24-15-13-20-9-11-21(12-10-20)19(22)18-8-5-14-23-18/h3-4,6-7,18H,2,5,8-15H2,1H3
• InChIKey: LHJGXKOGPZJERB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-ethylphenoxy)ethyl]-4-(oxolane-2-carbonyl)piperazine
• IUPAC Traditional name: 1-[2-(2-ethylphenoxy)ethyl]-4-(oxolane-2-carbonyl)piperazine
• Synonyms: 1-[2-(2-ethylphenoxy)ethyl]-4-(tetrahydrofuran-2-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.929493
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2257571
• LogD (pH = 7.4): 2.2526877
• Log P: 2.3098552
• Molar Refractivity: 94.2435 cm^3
• Polarizability: 36.838142 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.7
• LOG S: -4.79
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6