2-(dimethyl-1,3-thiazol-5-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide

• ChemBase编号: 850976
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: c1(sc(nc1C)C)CC(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C12H19N3O2S/c1-7-11(18-8(2)14-7)5-12(17)15-9-3-4-13-6-10(9)16/h9-10,13,16H,3-6H2,1-2H3,(H,15,17)/t9-,10-/m1/s1
• InChIKey: JWMRTMCZSWVPLS-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.1782
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.1322756
• LogD (pH = 7.4): -2.960968
• Log P: -0.97314185
• 摩尔折射率: 69.3627 cm^3
• 极化性: 27.190622 Å^3
• 极化表面积: 74.25 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: 3
• Log P: -1.01
• LOG S: -1.61
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3