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

• ChemBase编号: 758603
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1scc(n1)C(C)C
• InChI: InChI=1S/C16H26N2O3S/c1-11(2)13-10-22-14(17-13)15(19)18-7-5-16(20,6-8-21-4)12(3)9-18/h10-12,20H,5-9H2,1-4H3/t12-,16-/m1/s1
• InChIKey: JUYUMXWSPYUZLU-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.416604
• LogD (pH = 7.4): 1.4166043
• Log P: 1.4166043
• 摩尔折射率: 87.3475 cm^3
• 极化性: 33.606117 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 1.31
• LOG S: -2.7
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5