1-(2-fluorophenyl)-4-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-yl)piperazine

• ChemBase编号: 498378
• 分子式: C22H26FN5OS
• 平均质量: 427.5381432
• 单一同位素质量: 427.1842097
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C22H26FN5OS/c1-16-20(28-13-14-30-22(28)24-16)21(29)27-8-4-5-17(15-27)25-9-11-26(12-10-25)19-7-3-2-6-18(19)23/h2-3,6-7,13-14,17H,4-5,8-12,15H2,1H3
• InChIKey: HNHFVSUKGVDYHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-yl)piperazine
• 别名: 5-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-6-methylimidazo[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): 1.045695
• LogD (pH = 7.4): 2.375865
• Log P: 2.5077653
• 摩尔折射率: 128.8485 cm^3
• 极化性: 43.655308 Å^3
• 极化表面积: 44.09 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: 2.64
• LOG S: -4.81
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3