1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 469861
• 分子式: C22H21N5OS
• 平均质量: 403.50004
• 单一同位素质量: 403.14668132
• SMILES: n12c(C(=O)N3CCN(Cc4cnccc4)CC3)csc1nc(c2)c1ccccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H21N5OS/c28-21(26-11-9-25(10-12-26)14-17-5-4-8-23-13-17)20-16-29-22-24-19(15-27(20)22)18-6-2-1-3-7-18/h1-8,13,15-16H,9-12,14H2
• InChIKey: RIVIXDXKBJWORQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-4-(pyridin-3-ylmethyl)piperazine
• 别名: 6-phenyl-3-{[4-(3-pyridinylmethyl)-1-piperazinyl]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): 1.6848807
• LogD (pH = 7.4): 2.3760798
• Log P: 2.3982403
• 摩尔折射率: 125.5317 cm^3
• 极化性: 44.46206 Å^3
• 极化表面积: 53.74 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: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.7
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4