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

• ChemBase ID: 315571
• Molecular Formular: C22H31N3OS
• Molecular Mass: 385.56604
• Monoisotopic Mass: 385.21878363
• SMILES: c1(ncc(s1)CN1CC(N(CC1)C1CCCCC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C22H31N3OS/c26-14-11-20-16-24(12-13-25(20)19-9-5-2-6-10-19)17-21-15-23-22(27-21)18-7-3-1-4-8-18/h1,3-4,7-8,15,19-20,26H,2,5-6,9-14,16-17H2
• InChIKey: WBSXUVARARSOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-cyclohexyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-cyclohexyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-cyclohexyl-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): 0.72247475
• LogD (pH = 7.4): 2.400711
• Log P: 3.80666
• Molar Refractivity: 122.587 cm^3
• Polarizability: 44.54549 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: 4.38
• LOG S: -3.11
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6