2-{4-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase ID: 489591
• Molecular Formular: C13H23N3OS
• Molecular Mass: 269.40622
• Monoisotopic Mass: 269.15618337
• SMILES: c1(sc(nc1C)C)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1sc(nc1C)C
• InChI: InChI=1S/C13H23N3OS/c1-10-13(18-11(2)14-10)9-16-6-5-15(3)12(8-16)4-7-17/h12,17H,4-9H2,1-3H3
• InChIKey: LTGUWMFENGJQDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-methylpiperazin-2-yl}ethanol
• Synonyms: 2-{4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methyl-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3597243
• LogD (pH = 7.4): -0.5854896
• Log P: 0.23705406
• Molar Refractivity: 75.5034 cm^3
• Polarizability: 29.298708 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -0.38
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4