1-(5-{[2-(methoxymethyl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane

• ChemBase ID: 515435
• Molecular Formular: C21H32N4O2S
• Molecular Mass: 404.56938
• Monoisotopic Mass: 404.22459728
• SMILES: c1(c(n2c(n1)scc2)CN1C(COC)CCCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: COCC1CCCCN1Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C21H32N4O2S/c1-27-16-17-9-5-8-12-24(17)15-18-19(22-21-25(18)13-14-28-21)20(26)23-10-6-3-2-4-7-11-23/h13-14,17H,2-12,15-16H2,1H3
• InChIKey: DMEUTGORUMSANO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{[2-(methoxymethyl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• IUPAC Traditional name: 1-(5-{[2-(methoxymethyl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• Synonyms: 6-(1-azocanylcarbonyl)-5-{[2-(methoxymethyl)-1-piperidinyl]methyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1799723
• LogD (pH = 7.4): 2.7039502
• Log P: 2.9411526
• Molar Refractivity: 124.6321 cm^3
• Polarizability: 43.211323 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.09
• LOG S: -2.37
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4