2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[5-(methoxymethyl)furan-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase ID: 488880
• Molecular Formular: C21H29FN2O4
• Molecular Mass: 392.4643632
• Monoisotopic Mass: 392.21113564
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2oc(cc2)COC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccc(o1)COC
• InChI: InChI=1S/C21H29FN2O4/c1-26-15-20-6-5-19(28-20)14-23-8-9-24(17(13-23)7-10-25)12-16-3-4-18(27-2)11-21(16)22/h3-6,11,17,25H,7-10,12-15H2,1-2H3
• InChIKey: OHWOUXUCIKGUEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[5-(methoxymethyl)furan-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[5-(methoxymethyl)furan-2-yl]methyl}piperazin-2-yl}ethanol
• Synonyms: 2-(1-(2-fluoro-4-methoxybenzyl)-4-{[5-(methoxymethyl)-2-furyl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12432651
• LogD (pH = 7.4): 1.4629788
• Log P: 1.7569152
• Molar Refractivity: 106.6064 cm^3
• Polarizability: 41.02628 Å^3
• Polar Surface Area: 58.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.93
• LOG S: -0.74
• Polar Surface Area: 58.31 Å^2
• Rotatable Bonds: 7