1-(2-ethylphenyl)-4-(oxane-2-carbonyl)piperazine

• ChemBase ID: 491170
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C(=O)(N1CCN(c2c(CC)cccc2)CC1)C1OCCCC1
• Canonical SMILES: CCc1ccccc1N1CCN(CC1)C(=O)C1CCCCO1
• InChI: InChI=1S/C18H26N2O2/c1-2-15-7-3-4-8-16(15)19-10-12-20(13-11-19)18(21)17-9-5-6-14-22-17/h3-4,7-8,17H,2,5-6,9-14H2,1H3
• InChIKey: BAIBEPYWESKQDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethylphenyl)-4-(oxane-2-carbonyl)piperazine
• IUPAC Traditional name: 1-(2-ethylphenyl)-4-(oxane-2-carbonyl)piperazine
• Synonyms: 1-(2-ethylphenyl)-4-(tetrahydro-2H-pyran-2-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9967341
• LogD (pH = 7.4): 3.0014343
• Log P: 3.0014944
• Molar Refractivity: 88.7908 cm^3
• Polarizability: 33.931046 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.16
• LOG S: -3.25
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3