2-{[(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase ID: 514607
• Molecular Formular: C22H27N5O2S
• Molecular Mass: 425.54708
• Monoisotopic Mass: 425.18854613
• SMILES: c1(c(n2c(n1)scc2)CN1CC(OCc2ncccc2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCC(C1)OCc1ccccn1)ccs2)N1CCCC1
• InChI: InChI=1S/C22H27N5O2S/c28-21(26-10-3-4-11-26)20-19(27-12-13-30-22(27)24-20)15-25-9-5-7-18(14-25)29-16-17-6-1-2-8-23-17/h1-2,6,8,12-13,18H,3-5,7,9-11,14-16H2
• InChIKey: KQOFZFDKVPJUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 2-{[(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• Synonyms: 5-{[3-(2-pyridinylmethoxy)-1-piperidinyl]methyl}-6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.29386324
• LogD (pH = 7.4): 1.6217232
• Log P: 1.7511505
• Molar Refractivity: 128.1616 cm^3
• Polarizability: 44.543613 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.28
• LOG S: -3.65
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6