1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 667090
• 分子式: C17H19ClN4OS
• 平均质量: 362.87696
• 单一同位素质量: 362.09680993
• SMILES: n1c2n(c(c1Cl)CN1CCC(c3ncc(cc3)C)(CC1)O)ccs2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C17H19ClN4OS/c1-12-2-3-14(19-10-12)17(23)4-6-21(7-5-17)11-13-15(18)20-16-22(13)8-9-24-16/h2-3,8-10,23H,4-7,11H2,1H3
• InChIKey: HYEUMKKKLDVNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0611842
• LogD (pH = 7.4): 2.0731795
• Log P: 2.1267712
• 摩尔折射率: 108.5375 cm^3
• 极化性: 36.873962 Å^3
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.45
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3