3-({[1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase编号: 420966
• 分子式: C17H19ClN4OS
• 平均质量: 362.87696
• 单一同位素质量: 362.09680993
• SMILES: n1c2n(c(c1Cl)CN1CC(OCc3cnccc3)CCC1)ccs2
• Canonical SMILES: Clc1nc2n(c1CN1CCCC(C1)OCc1cccnc1)ccs2
• InChI: InChI=1S/C17H19ClN4OS/c18-16-15(22-7-8-24-17(22)20-16)11-21-6-2-4-14(10-21)23-12-13-3-1-5-19-9-13/h1,3,5,7-9,14H,2,4,6,10-12H2
• InChIKey: ISVFFAGMVNWANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 6-chloro-5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]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): 1.2612635
• LogD (pH = 7.4): 2.343609
• Log P: 2.4042602
• 摩尔折射率: 108.5091 cm^3
• 极化性: 37.018612 Å^3
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -2.24
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 5