(3S,4R)-N-(dimethyl-1,2-oxazol-4-yl)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carboxamide

• ChemBase编号: 570268
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(NC(=O)N2C[C@@H]([C@@](CC2)(O)C)CC(C)C)c(onc1C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)Nc1c(C)noc1C)C
• InChI: InChI=1S/C16H27N3O3/c1-10(2)8-13-9-19(7-6-16(13,5)21)15(20)17-14-11(3)18-22-12(14)4/h10,13,21H,6-9H2,1-5H3,(H,17,20)/t13-,16+/m0/s1
• InChIKey: MAOCKWJPWMIGSV-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N-(dimethyl-1,2-oxazol-4-yl)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carboxamide
• IUPAC传统名: (3S,4R)-N-(dimethyl-1,2-oxazol-4-yl)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carboxamide
• 别名: (3S*,4R*)-N-(3,5-dimethylisoxazol-4-yl)-4-hydroxy-3-isobutyl-4-methylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.715072
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2743394
• LogD (pH = 7.4): 1.274156
• Log P: 1.2743559
• 摩尔折射率: 87.1038 cm^3
• 极化性: 32.357655 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.9
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 3