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

• ChemBase ID: 402924
• Molecular Formular: C14H21FN2O2
• Molecular Mass: 268.3271432
• Monoisotopic Mass: 268.15870614
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CCO)CNCC1
• Canonical SMILES: OCCC1CNCCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C14H21FN2O2/c1-19-13-3-2-11(14(15)8-13)10-17-6-5-16-9-12(17)4-7-18/h2-3,8,12,16,18H,4-7,9-10H2,1H3
• InChIKey: PZOZDPRPIPIBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2833204
• LogD (pH = 7.4): -0.85216326
• Log P: 0.7933697
• Molar Refractivity: 72.8636 cm^3
• Polarizability: 28.341629 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.86
• LOG S: -0.88
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5