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

• ChemBase编号: 339815
• 分子式: C21H26N6OS
• 平均质量: 410.53574
• 单一同位素质量: 410.18888048
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(c2ncccc2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)c1ccccn1)ccs2)N1CCCCC1
• InChI: InChI=1S/C21H26N6OS/c28-20(26-8-4-1-5-9-26)19-17(27-14-15-29-21(27)23-19)16-24-10-12-25(13-11-24)18-6-2-3-7-22-18/h2-3,6-7,14-15H,1,4-5,8-13,16H2
• InChIKey: KUKKWDZACPWSJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-4-(pyridin-2-yl)piperazine
• IUPAC传统名: 1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-4-(pyridin-2-yl)piperazine
• 别名: 6-(1-piperidinylcarbonyl)-5-{[4-(2-pyridinyl)-1-piperazinyl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2091055
• LogD (pH = 7.4): 2.2702553
• Log P: 2.3038824
• 摩尔折射率: 127.2796 cm^3
• 极化性: 43.14864 Å^3
• 极化表面积: 56.98 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: 1.19
• LOG S: -3.77
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 4