{3-[(3-methoxyphenyl)methyl]-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl}methanol

• ChemBase ID: 834092
• Molecular Formular: C21H27N3O2S
• Molecular Mass: 385.52298
• Monoisotopic Mass: 385.18239812
• SMILES: c12n(c(c(n1)C)CN1CC(Cc3cc(OC)ccc3)(CO)CCC1)ccs2
• Canonical SMILES: OCC1(CCCN(C1)Cc1c(C)nc2n1ccs2)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H27N3O2S/c1-16-19(24-9-10-27-20(24)22-16)13-23-8-4-7-21(14-23,15-25)12-17-5-3-6-18(11-17)26-2/h3,5-6,9-11,25H,4,7-8,12-15H2,1-2H3
• InChIKey: UYRFGDHITYGYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-methoxyphenyl)methyl]-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-methoxyphenyl)methyl]-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl}methanol
• Synonyms: {3-(3-methoxybenzyl)-1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.028110433
• LogD (pH = 7.4): 1.7969143
• Log P: 2.5192888
• Molar Refractivity: 120.4697 cm^3
• Polarizability: 41.917286 Å^3
• Polar Surface Area: 50.0 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: 2.83
• LOG S: -3.71
• Polar Surface Area: 50.0 Å^2
• Rotatable Bonds: 5