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

• ChemBase编号: 563925
• 分子式: C24H24N4OS
• 平均质量: 416.53856
• 单一同位素质量: 416.16708241
• SMILES: n12c(C(=O)N3CCC(CC3)c3ccncc3)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1nc2n(c1)c(cs2)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C24H24N4OS/c1-2-17-3-5-20(6-4-17)21-15-28-22(16-30-24(28)26-21)23(29)27-13-9-19(10-14-27)18-7-11-25-12-8-18/h3-8,11-12,15-16,19H,2,9-10,13-14H2,1H3
• InChIKey: NZGQSHRNAUHUBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-4-yl}pyridine
• IUPAC传统名: 4-{1-[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-4-yl}pyridine
• 别名: 6-(4-ethylphenyl)-3-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.939074
• LogD (pH = 7.4): 4.0540905
• Log P: 4.0558267
• 摩尔折射率: 131.2968 cm^3
• 极化性: 46.544373 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -6.89
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3