2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 678107
• 分子式: C13H21N3O3S
• 平均质量: 299.38914
• 单一同位素质量: 299.13036255
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)c1scc(n1)C(=O)N
• InChI: InChI=1S/C13H21N3O3S/c1-9-7-16(5-3-13(9,18)4-6-19-2)12-15-10(8-20-12)11(14)17/h8-9,18H,3-7H2,1-2H3,(H2,14,17)/t9-,13-/m1/s1
• InChIKey: NDLVVORKMIROJR-NOZJJQNGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999681
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.394958
• LogD (pH = 7.4): 0.39495918
• Log P: 0.39495918
• 摩尔折射率: 77.8139 cm^3
• 极化性: 29.346117 Å^3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.13
• LOG S: -1.73
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 5