2-{1-[(4-ethoxyphenyl)methyl]-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase ID: 348945
• Molecular Formular: C23H30N4O2S
• Molecular Mass: 426.5749
• Monoisotopic Mass: 426.20894722
• SMILES: n1(c2nccs2)c(CN2CC(N(Cc3ccc(cc3)OCC)CC2)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1cccn1c1nccs1
• InChI: InChI=1S/C23H30N4O2S/c1-2-29-22-7-5-19(6-8-22)16-26-13-12-25(17-20(26)9-14-28)18-21-4-3-11-27(21)23-24-10-15-30-23/h3-8,10-11,15,20,28H,2,9,12-14,16-18H2,1H3
• InChIKey: IDUIEPVTHVMDPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-ethoxyphenyl)methyl]-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-ethoxyphenyl)methyl]-4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl}ethanol
• Synonyms: 2-(1-(4-ethoxybenzyl)-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8967817
• LogD (pH = 7.4): 2.6585267
• Log P: 3.3395593
• Molar Refractivity: 131.6147 cm^3
• Polarizability: 47.03794 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.77
• LOG S: -2.62
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 7