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

• ChemBase ID: 488063
• Molecular Formular: C24H28FN3O2
• Molecular Mass: 409.4964232
• Monoisotopic Mass: 409.21655537
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2c3c(nccc3)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cccc2c1cccn2
• InChI: InChI=1S/C24H28FN3O2/c1-30-21-8-7-19(23(25)14-21)16-28-12-11-27(17-20(28)9-13-29)15-18-4-2-6-24-22(18)5-3-10-26-24/h2-8,10,14,20,29H,9,11-13,15-17H2,1H3
• InChIKey: YCIZPUQTUOGMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.30257523
• LogD (pH = 7.4): 2.072675
• Log P: 3.0585454
• Molar Refractivity: 116.6922 cm^3
• Polarizability: 46.380028 Å^3
• Polar Surface Area: 48.83 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: 3.87
• LOG S: -1.9
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6