1-(2-methoxybenzoyl)-4-(oxolane-3-carbonyl)piperazine

• ChemBase ID: 499474
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)C2COCC2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)C1COCC1
• InChI: InChI=1S/C17H22N2O4/c1-22-15-5-3-2-4-14(15)17(21)19-9-7-18(8-10-19)16(20)13-6-11-23-12-13/h2-5,13H,6-12H2,1H3
• InChIKey: PYYBVHVLUAMCCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxybenzoyl)-4-(oxolane-3-carbonyl)piperazine
• IUPAC Traditional name: 1-(2-methoxybenzoyl)-4-(oxolane-3-carbonyl)piperazine
• Synonyms: 1-(2-methoxybenzoyl)-4-(tetrahydro-3-furanylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.3199255
• Log P: 0.3199255
• Molar Refractivity: 85.71 cm^3
• Polarizability: 32.737335 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.31992537

供应商提供(Chembridge)

• Log P: 1.01
• LOG S: -0.9
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0