2-{1-[(2-ethoxyphenyl)methyl]-4-(1,3-thiazole-4-carbonyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 359943
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: N1(C(=O)c2ncsc2)CC(N(Cc2c(OCC)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)C(=O)c1cscn1
• InChI: InChI=1S/C19H25N3O3S/c1-2-25-18-6-4-3-5-15(18)11-21-8-9-22(12-16(21)7-10-23)19(24)17-13-26-14-20-17/h3-6,13-14,16,23H,2,7-12H2,1H3
• InChIKey: WNPTVEPWLRVVKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921721
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6769696
• LogD (pH = 7.4): 1.4850303
• Log P: 1.5162355
• Molar Refractivity: 102.4686 cm^3
• Polarizability: 39.233204 Å^3
• Polar Surface Area: 65.9 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: 0.98
• LOG S: -2.77
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 7