[4-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-1-methylpiperazin-2-yl]methanol

• ChemBase ID: 570291
• Molecular Formular: C21H27FN2O3
• Molecular Mass: 374.4490832
• Monoisotopic Mass: 374.20057095
• SMILES: N1(C(CN(Cc2cc(OCc3c(F)cccc3)c(cc2)OC)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1ccc(c(c1)OCc1ccccc1F)OC
• InChI: InChI=1S/C21H27FN2O3/c1-23-9-10-24(13-18(23)14-25)12-16-7-8-20(26-2)21(11-16)27-15-17-5-3-4-6-19(17)22/h3-8,11,18,25H,9-10,12-15H2,1-2H3
• InChIKey: HHAOWLQAYTXLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-1-methylpiperazin-2-yl]methanol
• IUPAC Traditional name: [4-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-1-methylpiperazin-2-yl]methanol
• Synonyms: (4-{3-[(2-fluorobenzyl)oxy]-4-methoxybenzyl}-1-methylpiperazin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072546
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19820218
• LogD (pH = 7.4): 1.9645523
• Log P: 2.6832597
• Molar Refractivity: 104.3687 cm^3
• Polarizability: 40.43839 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -2.93
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7