(3R,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 675230
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)C
• InChI: InChI=1S/C17H26N2O3S/c1-11-10-19(16(20)15-12(2)18-13(3)23-15)7-6-17(11,21)14-4-8-22-9-5-14/h11,14,21H,4-10H2,1-3H3/t11-,17+/m1/s1
• InChIKey: YXBUMNCCFRHKBT-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.271369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45975447
• LogD (pH = 7.4): 0.45984286
• Log P: 0.45984405
• 摩尔折射率: 90.2783 cm^3
• 极化性: 34.64103 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.21
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2