(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-ol

• ChemBase编号: 468285
• 分子式: C13H21N3O3S
• 平均质量: 299.38914
• 单一同位素质量: 299.13036255
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)c(nns1)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1snnc1C
• InChI: InChI=1S/C13H21N3O3S/c1-9-8-16(6-4-13(9,18)5-7-19-3)12(17)11-10(2)14-15-20-11/h9,18H,4-8H2,1-3H3/t9-,13-/m1/s1
• InChIKey: TUSOEPINEITSBL-NOZJJQNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14207865
• LogD (pH = 7.4): -0.1420785
• Log P: -0.14207846
• 摩尔折射率: 77.5426 cm^3
• 极化性: 29.143833 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.28
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4