2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 543276
• Molecular Formular: C19H26N4O3S
• Molecular Mass: 390.49974
• Monoisotopic Mass: 390.17256171
• SMILES: c1(nc(cs1)C(=O)N)N1CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)c1scc(n1)C(=O)N
• InChI: InChI=1S/C19H26N4O3S/c1-2-26-16-5-3-14(4-6-16)11-22-8-9-23(12-15(22)7-10-24)19-21-17(13-27-19)18(20)25/h3-6,13,15,24H,2,7-12H2,1H3,(H2,20,25)
• InChIKey: ALXINNDNKWDNBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-[4-(4-ethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.205538
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2917517
• LogD (pH = 7.4): 1.6969153
• Log P: 1.8611772
• Molar Refractivity: 106.5771 cm^3
• Polarizability: 40.378452 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.19
• LOG S: -3.52
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 8