2-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 494238
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1(C(CN(C/C(=C/c2ccccc2)/C)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C22H30N2O2/c1-18(14-20-6-4-3-5-7-20)15-23-11-12-24(21(16-23)10-13-25)17-22-9-8-19(2)26-22/h3-9,14,21,25H,10-13,15-17H2,1-2H3/b18-14+
• InChIKey: FYDSCXRFJASYFS-NBVRZTHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-[(5-methyl-2-furyl)methyl]-4-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9217415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51590353
• LogD (pH = 7.4): 2.2850733
• Log P: 3.028945
• Molar Refractivity: 108.2325 cm^3
• Polarizability: 41.60386 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.5
• LOG S: -2.65
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 7