5-fluoro-1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazole

• ChemBase编号: 834649
• 分子式: C26H24FN5O2S
• 平均质量: 489.5644632
• 单一同位素质量: 489.16347425
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(n2c(nc3c2ccc(c3)F)Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)c1cn3c(n1)scc3)ccc(c2)F
• InChI: InChI=1S/C26H24FN5O2S/c1-34-23-5-3-2-4-17(23)14-24-28-20-15-18(27)6-7-22(20)32(24)19-8-10-30(11-9-19)25(33)21-16-31-12-13-35-26(31)29-21/h2-7,12-13,15-16,19H,8-11,14H2,1H3
• InChIKey: TYMNWUQOENTTBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-2-[(2-methoxyphenyl)methyl]-1,3-benzodiazole
• 别名: 5-fluoro-1-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-piperidinyl]-2-(2-methoxybenzyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3755088
• LogD (pH = 7.4): 3.7318656
• Log P: 3.7393456
• 摩尔折射率: 143.1826 cm^3
• 极化性: 50.74301 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.35
• LOG S: -7.03
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4