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

• ChemBase编号: 846393
• 分子式: C24H24N4O3S
• 平均质量: 448.53736
• 单一同位素质量: 448.15691165
• SMILES: n12c(C(=O)N3CCC(CC3)OCc3cnccc3)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn2c(n1)scc2C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C24H24N4O3S/c1-30-20-6-2-5-18(12-20)21-14-28-22(16-32-24(28)26-21)23(29)27-10-7-19(8-11-27)31-15-17-4-3-9-25-13-17/h2-6,9,12-14,16,19H,7-8,10-11,15H2,1H3
• InChIKey: CESOFCPYUYMDNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2929115
• LogD (pH = 7.4): 2.3537903
• Log P: 2.3546355
• 摩尔折射率: 134.4203 cm^3
• 极化性: 47.98681 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.07
• LOG S: -5.3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5