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

• ChemBase ID: 668479
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(C(CN(CC1)CC#Cc1ccccc1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CC#Cc2ccccc2)CCN1Cc1ccc(o1)C
• InChI: InChI=1S/C21H26N2O2/c1-18-9-10-21(25-18)17-23-14-13-22(16-20(23)11-15-24)12-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-10,20,24H,11-17H2,1H3
• InChIKey: AQXOOBWCBMAATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -2.52

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.9217415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43139276
• LogD (pH = 7.4): 2.1472545
• Log P: 2.649512
• Molar Refractivity: 99.2638 cm^3
• Polarizability: 38.810406 Å^3
• Polar Surface Area: 39.85 Å^2