(3R,4S)-1-(dimethyl-1,3-oxazole-5-carbonyl)-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 598273
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)c(nc(o1)C)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O)C
• InChI: InChI=1S/C13H20N2O3/c1-8-7-15(6-5-13(8,4)17)12(16)11-9(2)14-10(3)18-11/h8,17H,5-7H2,1-4H3/t8-,13+/m1/s1
• InChIKey: PPXMHGVSUZWZSB-OQPBUACISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(dimethyl-1,3-oxazole-5-carbonyl)-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-(dimethyl-1,3-oxazole-5-carbonyl)-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.53447545
• LogD (pH = 7.4): -0.53447455
• Log P: -0.53447455
• 摩尔折射率: 67.3278 cm^3
• 极化性: 25.519817 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.93
• LOG S: -1.56
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 1