2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 654130
• Molecular Formular: C21H35N5OS
• Molecular Mass: 405.6005
• Monoisotopic Mass: 405.25623177
• SMILES: c12n(c(c(n1)C)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C21H35N5OS/c1-16(2)24-7-4-18(5-8-24)25-10-9-23(14-19(25)6-12-27)15-20-17(3)22-21-26(20)11-13-28-21/h11,13,16,18-19,27H,4-10,12,14-15H2,1-3H3
• InChIKey: UPRGFUBZGGLTGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(1-isopropylpiperidin-4-yl)-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl]ethanol
• Synonyms: 2-{1-(1-isopropyl-4-piperidinyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.290176
• LogD (pH = 7.4): -1.5042952
• Log P: 0.8629523
• Molar Refractivity: 128.0206 cm^3
• Polarizability: 45.096954 Å^3
• Polar Surface Area: 47.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.17
• LOG S: -1.36
• Polar Surface Area: 47.25 Å^2
• Rotatable Bonds: 5