3-(1-butyl-1H-imidazol-2-yl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine

• ChemBase ID: 633980
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C18H23N5OS/c1-2-3-7-21-9-6-19-16(21)14-5-4-8-22(12-14)17(24)15-13-23-10-11-25-18(23)20-15/h6,9-11,13-14H,2-5,7-8,12H2,1H3
• InChIKey: PYDIROATJKHWFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-butyl-1H-imidazol-2-yl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine
• IUPAC Traditional name: 3-(1-butylimidazol-2-yl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine
• Synonyms: 6-{[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7871095
• LogD (pH = 7.4): 2.425955
• Log P: 2.4548728
• Molar Refractivity: 109.8202 cm^3
• Polarizability: 37.014854 Å^3
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -4.1
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 5