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

• ChemBase编号: 590912
• 分子式: C22H19FN4OS
• 平均质量: 406.4758632
• 单一同位素质量: 406.12636047
• SMILES: c1(n2c(nc(c2)c2cc(F)ccc2)sc1)C(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C22H19FN4OS/c23-16-7-5-6-15(12-16)18-13-27-20(14-29-22(27)25-18)21(28)26-11-4-2-9-19(26)17-8-1-3-10-24-17/h1,3,5-8,10,12-14,19H,2,4,9,11H2
• InChIKey: AHNDXOGHIUEWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-2-yl}pyridine
• 别名: 6-(3-fluorophenyl)-3-{[2-(2-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): 3.821801
• LogD (pH = 7.4): 3.8374145
• Log P: 3.837617
• 摩尔折射率: 121.0631 cm^3
• 极化性: 42.592903 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -6.12
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3