4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1-oxaspiro[4.4]nonan-2-one

• ChemBase ID: 415665
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C1(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C(C1CC(=O)OC21CCCC2)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c25-20-17-19(22(27-20)10-4-5-11-22)21(26)24-15-13-23(14-16-24)12-6-9-18-7-2-1-3-8-18/h1-3,6-9,19H,4-5,10-17H2/b9-6+
• InChIKey: VBNKPHYFDUFGTG-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1-oxaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1-oxaspiro[4.4]nonan-2-one
• Synonyms: 4-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}carbonyl)-1-oxaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.5862709
• LogD (pH = 7.4): 2.5768282
• Log P: 2.6285918
• Molar Refractivity: 105.2937 cm^3
• Polarizability: 40.93826 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 18.246775
• H Acceptors: 3
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.21
• LOG S: -3.77
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0