2-(dimethyl-1,3-thiazol-5-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 359136
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(CC(=O)N2CCC(c3ncc(cc3)C)(CC2)O)sc(nc1C)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H23N3O2S/c1-12-4-5-16(19-11-12)18(23)6-8-21(9-7-18)17(22)10-15-13(2)20-14(3)24-15/h4-5,11,23H,6-10H2,1-3H3
• InChIKey: UOTQXDQPDSVNBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.3975935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82450134
• LogD (pH = 7.4): 0.9432143
• Log P: 0.94497144
• 摩尔折射率: 93.7447 cm^3
• 极化性: 36.087658 Å^3
• 极化表面积: 66.32 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: 1.02
• LOG S: -2.59
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3