2-[2-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-2-yl)ethyl]pyridine

• ChemBase编号: 820390
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)n2c(nc1C)scc2
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C19H22N4OS/c1-14-17(23-12-13-25-19(23)21-14)18(24)22-11-5-3-7-16(22)9-8-15-6-2-4-10-20-15/h2,4,6,10,12-13,16H,3,5,7-9,11H2,1H3
• InChIKey: OAMCDKCZTQYOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-2-yl)ethyl]pyridine
• IUPAC传统名: 2-[2-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-2-yl)ethyl]pyridine
• 别名: 6-methyl-5-{[2-(2-pyridin-2-ylethyl)piperidin-1-yl]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): 2.1185186
• LogD (pH = 7.4): 2.1660519
• Log P: 2.1666942
• 摩尔折射率: 110.0533 cm^3
• 极化性: 37.444 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: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.62
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4