(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-ol

• ChemBase编号: 408899
• 分子式: C14H23N3O3S
• 平均质量: 313.41572
• 单一同位素质量: 313.14601261
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1csc(n1)NC
• InChI: InChI=1S/C14H23N3O3S/c1-10-8-17(6-4-14(10,19)5-7-20-3)12(18)11-9-21-13(15-2)16-11/h9-10,19H,4-8H2,1-3H3,(H,15,16)/t10-,14-/m1/s1
• InChIKey: MGHZTXNHZAQQEA-QMTHXVAHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.39717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20703778
• LogD (pH = 7.4): 0.20704544
• Log P: 0.20704557
• 摩尔折射率: 83.3725 cm^3
• 极化性: 31.172312 Å^3
• 极化表面积: 74.69 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: -1.16
• LOG S: -1.8
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5