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

• ChemBase ID: 695886
• Molecular Formular: C22H29FN2O2
• Molecular Mass: 372.4762632
• Monoisotopic Mass: 372.2213064
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2c(ccc(c2)OC)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C22H29FN2O2/c1-17-5-3-4-6-18(17)15-25-11-10-24(16-20(25)9-12-26)14-19-13-21(27-2)7-8-22(19)23/h3-8,13,20,26H,9-12,14-16H2,1-2H3
• InChIKey: LACBDDROQCDCEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63665295
• LogD (pH = 7.4): 2.4034562
• Log P: 3.4143121
• Molar Refractivity: 107.8121 cm^3
• Polarizability: 41.523174 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.43
• LOG S: -1.87
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6