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

• ChemBase编号: 791835
• 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)CN1C(c2cnccc2)CCCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCCC1c1cccnc1)ccs2)N1CCCCC1
• InChI: InChI=1S/C22H27N5OS/c28-21(25-10-3-1-4-11-25)20-19(27-13-14-29-22(27)24-20)16-26-12-5-2-8-18(26)17-7-6-9-23-15-17/h6-7,9,13-15,18H,1-5,8,10-12,16H2
• InChIKey: ONLGMPHKRBSBLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-2-yl)pyridine
• IUPAC传统名: 3-(1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-2-yl)pyridine
• 别名: 6-(1-piperidinylcarbonyl)-5-{[2-(3-pyridinyl)-1-piperidinyl]methyl}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): 1.233351
• LogD (pH = 7.4): 2.496563
• Log P: 2.6057913
• 摩尔折射率: 126.8423 cm^3
• 极化性: 43.83399 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: 2.25
• LOG S: -2.92
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4