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

• ChemBase编号: 855370
• 分子式: C20H20N6OS
• 平均质量: 392.4774
• 单一同位素质量: 392.14193029
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(c2n(ccn2)Cc2ccncc2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H20N6OS/c27-19(17-14-26-11-12-28-20(26)23-17)24-8-3-16(4-9-24)18-22-7-10-25(18)13-15-1-5-21-6-2-15/h1-2,5-7,10-12,14,16H,3-4,8-9,13H2
• InChIKey: FCBIYTOWYUTVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)imidazol-1-yl]methyl}pyridine
• 别名: 6-({4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5521569
• LogD (pH = 7.4): 1.4485794
• Log P: 1.4818671
• 摩尔折射率: 118.5563 cm^3
• 极化性: 40.185696 Å^3
• 极化表面积: 68.32 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: 1.34
• LOG S: -1.91
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4