2-(4-{[3-(furan-2-yl)phenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase ID: 689374
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: N1(C(CN(Cc2cc(c3occc3)ccc2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C18H24N2O2/c1-19-8-9-20(14-17(19)7-10-21)13-15-4-2-5-16(12-15)18-6-3-11-22-18/h2-6,11-12,17,21H,7-10,13-14H2,1H3
• InChIKey: QCGWDLNQDRDQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(furan-2-yl)phenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[3-(furan-2-yl)phenyl]methyl}-1-methylpiperazin-2-yl)ethanol
• Synonyms: 2-{4-[3-(2-furyl)benzyl]-1-methyl-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9356715
• LogD (pH = 7.4): 0.8241684
• Log P: 1.898859
• Molar Refractivity: 89.0058 cm^3
• Polarizability: 35.85381 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -0.85
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 5