1-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-4-(oxolane-2-carbonyl)piperazine

• ChemBase ID: 346570
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: C(=O)(N1CCN(Cc2cc(c(cc2)OCC)CC=C)CC1)C1OCCC1
• Canonical SMILES: C=CCc1cc(ccc1OCC)CN1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C21H30N2O3/c1-3-6-18-15-17(8-9-19(18)25-4-2)16-22-10-12-23(13-11-22)21(24)20-7-5-14-26-20/h3,8-9,15,20H,1,4-7,10-14,16H2,2H3
• InChIKey: OGHXNIQBKOWLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-4-(oxolane-2-carbonyl)piperazine
• IUPAC Traditional name: 1-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-4-(oxolane-2-carbonyl)piperazine
• Synonyms: 1-(3-allyl-4-ethoxybenzyl)-4-(tetrahydrofuran-2-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.92949
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.701888
• LogD (pH = 7.4): 2.679969
• Log P: 2.7299962
• Molar Refractivity: 104.1608 cm^3
• Polarizability: 40.348877 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.91
• LOG S: -5.15
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7