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

• ChemBase编号: 627217
• 分子式: C16H18ClN3OS2
• 平均质量: 367.91662
• 单一同位素质量: 367.05798189
• SMILES: n1c2n(c(c1Cl)CN1C[C@H]([C@H](c3c(ccs3)C)CC1)O)ccs2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C16H18ClN3OS2/c1-10-3-6-22-14(10)11-2-4-19(9-13(11)21)8-12-15(17)18-16-20(12)5-7-23-16/h3,5-7,11,13,21H,2,4,8-9H2,1H3/t11-,13-/m1/s1
• InChIKey: UVWDNYYUYTWPTA-DGCLKSJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9402734
• LogD (pH = 7.4): 3.0977764
• Log P: 3.1794126
• 摩尔折射率: 107.8551 cm^3
• 极化性: 36.373272 Å^3
• 极化表面积: 40.77 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.54
• 极化表面积: 40.77 Å^2
• 可自由旋转的化学键: 3