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

• ChemBase ID: 726837
• Molecular Formular: C19H24N4OS2
• Molecular Mass: 388.55006
• Monoisotopic Mass: 388.13915341
• SMILES: n1(c2nccs2)c(CN2CC(N(Cc3sccc3)CC2)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C19H24N4OS2/c24-10-5-16-13-21(8-9-22(16)15-18-4-2-11-25-18)14-17-3-1-7-23(17)19-20-6-12-26-19/h1-4,6-7,11-12,16,24H,5,8-10,13-15H2
• InChIKey: JZHUNQZQRIGJHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -2.11
• Polar Surface Area: 44.53 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.921742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44002724
• LogD (pH = 7.4): 2.2145715
• Log P: 3.053304
• Molar Refractivity: 117.2928 cm^3
• Polarizability: 41.339485 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7