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

• ChemBase ID: 845067
• Molecular Formular: C20H30N4OS
• Molecular Mass: 374.5434
• Monoisotopic Mass: 374.2140326
• SMILES: n1(c2nccs2)c(CN2CC(N(CC2)C2CCCCC2)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C20H30N4OS/c25-13-8-19-16-22(11-12-23(19)17-5-2-1-3-6-17)15-18-7-4-10-24(18)20-21-9-14-26-20/h4,7,9-10,14,17,19,25H,1-3,5-6,8,11-13,15-16H2
• InChIKey: PENQDTYBGPXENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyclohexyl-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-cyclohexyl-4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl)ethanol
• Synonyms: 2-(1-cyclohexyl-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13689151
• LogD (pH = 7.4): 1.238523
• Log P: 3.21522
• Molar Refractivity: 116.8045 cm^3
• Polarizability: 41.566658 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.48
• LOG S: -2.39
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6