4-ethyl-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 568199
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: c1(C(=O)N[C@H]2[C@H](O)CNCC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N[C@@H]1CCNC[C@H]1O)C
• InChI: InChI=1S/C12H19N3O2S/c1-3-8-11(18-7(2)14-8)12(17)15-9-4-5-13-6-10(9)16/h9-10,13,16H,3-6H2,1-2H3,(H,15,17)/t9-,10-/m1/s1
• InChIKey: WQPCXBUFGQKNAR-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methyl-1,3-thiazole-5-carboxamide
• 别名: 4-ethyl-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.777807
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4101021
• LogD (pH = 7.4): -2.2405617
• Log P: -0.25277138
• 摩尔折射率: 69.9382 cm^3
• 极化性: 27.001785 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: -0.16
• LOG S: -2.34
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3