1-[5-(piperidin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]azocane

• ChemBase ID: 701497
• Molecular Formular: C19H28N4OS
• Molecular Mass: 360.51682
• Monoisotopic Mass: 360.19838254
• SMILES: c1(c(n2c(n1)scc2)CN1CCCCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCCC1)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C19H28N4OS/c24-18(22-11-7-2-1-3-8-12-22)17-16(15-21-9-5-4-6-10-21)23-13-14-25-19(23)20-17/h13-14H,1-12,15H2
• InChIKey: KBXVQDPODBUHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(piperidin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]azocane
• IUPAC Traditional name: 1-[5-(piperidin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]azocane
• Synonyms: 6-(azocan-1-ylcarbonyl)-5-(piperidin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1377643
• LogD (pH = 7.4): 2.678072
• Log P: 2.928361
• Molar Refractivity: 113.9184 cm^3
• Polarizability: 38.82648 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.58
• LOG S: -4.89
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3