2-{1-[(3,5-dimethoxyphenyl)methyl]-4-{[5-(hydroxymethyl)furan-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase ID: 542798
• Molecular Formular: C21H30N2O5
• Molecular Mass: 390.4733
• Monoisotopic Mass: 390.21547207
• SMILES: N1(C(CN(Cc2oc(cc2)CO)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1ccc(o1)CO
• InChI: InChI=1S/C21H30N2O5/c1-26-20-9-16(10-21(11-20)27-2)12-23-7-6-22(13-17(23)5-8-24)14-18-3-4-19(15-25)28-18/h3-4,9-11,17,24-25H,5-8,12-15H2,1-2H3
• InChIKey: MTJJZHJSIIDNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-{[5-(hydroxymethyl)furan-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-{[5-(hydroxymethyl)furan-2-yl]methyl}piperazin-2-yl}ethanol
• Synonyms: 2-(1-(3,5-dimethoxybenzyl)-4-{[5-(hydroxymethyl)-2-furyl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.723252
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2670327
• LogD (pH = 7.4): 0.405192
• Log P: 0.8134155
• Molar Refractivity: 108.102 cm^3
• Polarizability: 41.959225 Å^3
• Polar Surface Area: 78.54 Å^2
• Rotatable Bonds: 9

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.92
• LOG S: -0.55
• Polar Surface Area: 78.54 Å^2
• Rotatable Bonds: 7