2-{4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 564574
• Molecular Formular: C19H27N3OS
• Molecular Mass: 345.50218
• Monoisotopic Mass: 345.1874835
• SMILES: c1(ncc(s1)CN1CC(N(CC1)C(C)C)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C19H27N3OS/c1-15(2)22-10-9-21(13-17(22)8-11-23)14-18-12-20-19(24-18)16-6-4-3-5-7-16/h3-7,12,15,17,23H,8-11,13-14H2,1-2H3
• InChIKey: MJVZWTZKWIDRCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09634599
• LogD (pH = 7.4): 1.8703026
• Log P: 2.7807724
• Molar Refractivity: 110.7402 cm^3
• Polarizability: 39.74612 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -1.99
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5