(4-benzyl-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)methanol

• ChemBase ID: 772593
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1cn2c(n1)scc2)Cc1ccccc1
• InChI: InChI=1S/C19H21N3O2S/c23-14-19(12-15-4-2-1-3-5-15)6-8-21(9-7-19)17(24)16-13-22-10-11-25-18(22)20-16/h1-5,10-11,13,23H,6-9,12,14H2
• InChIKey: WIGXLNGMRWEXJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-benzyl-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)methanol
• IUPAC Traditional name: (4-benzyl-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)methanol
• Synonyms: [4-benzyl-1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)piperidin-4-yl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.24

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.094914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2120957
• LogD (pH = 7.4): 2.212127
• Log P: 2.2121272
• Molar Refractivity: 109.6486 cm^3
• Polarizability: 37.128723 Å^3
• Polar Surface Area: 57.84 Å^2