1-phenyl-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine

• ChemBase编号: 454677
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(CC1)c1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)c1ccccc1)ccs2)N1CCCCC1
• InChI: InChI=1S/C22H27N5OS/c28-21(26-9-5-2-6-10-26)20-19(27-15-16-29-22(27)23-20)17-24-11-13-25(14-12-24)18-7-3-1-4-8-18/h1,3-4,7-8,15-16H,2,5-6,9-14,17H2
• InChIKey: KWVIKXBXBBACOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-phenyl-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• 别名: 5-[(4-phenyl-1-piperazinyl)methyl]-6-(1-piperidinylcarbonyl)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): 1.9051952
• LogD (pH = 7.4): 2.877813
• Log P: 2.9270973
• 摩尔折射率: 129.123 cm^3
• 极化性: 44.03328 Å^3
• 极化表面积: 44.09 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: 2.13
• LOG S: -3.87
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4