1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)-4-(2-methylphenyl)piperazine

• ChemBase编号: 655009
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H27N5OS/c1-17-5-2-3-7-20(17)25-11-9-24(10-12-25)18-6-4-8-26(15-18)21(28)19-16-27-13-14-29-22(27)23-19/h2-3,5,7,13-14,16,18H,4,6,8-12,15H2,1H3
• InChIKey: VQOOCOWMZXSSRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)-4-(2-methylphenyl)piperazine
• 别名: 6-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}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): 1.2887628
• LogD (pH = 7.4): 2.8964932
• Log P: 3.2129638
• 摩尔折射率: 128.8323 cm^3
• 极化性: 43.959946 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: 2.18
• LOG S: -4.54
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3