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

• ChemBase ID: 589122
• Molecular Formular: C23H28FN3O2
• Molecular Mass: 397.4857232
• Monoisotopic Mass: 397.21655537
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2[nH]c3c(c2)cccc3)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H28FN3O2/c1-29-21-7-6-18(22(24)13-21)14-27-10-9-26(16-20(27)8-11-28)15-19-12-17-4-2-3-5-23(17)25-19/h2-7,12-13,20,25,28H,8-11,14-16H2,1H3
• InChIKey: JKQAMHMAWOYYJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.47086
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.731324
• LogD (pH = 7.4): 2.4388022
• Log P: 2.919654
• Molar Refractivity: 113.7349 cm^3
• Polarizability: 44.96626 Å^3
• Polar Surface Area: 51.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.97
• LOG S: -1.79
• Polar Surface Area: 51.73 Å^2
• Rotatable Bonds: 6