(3S,4R)-4-methyl-1-[3-(1,3-thiazole-2-carbonyl)pyridin-2-yl]piperidine-3,4-diol

• ChemBase编号: 327500
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: c1(c(N2C[C@@H]([C@@](CC2)(O)C)O)nccc1)C(=O)c1nccs1
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)c1ncccc1C(=O)c1nccs1
• InChI: InChI=1S/C15H17N3O3S/c1-15(21)4-7-18(9-11(15)19)13-10(3-2-5-16-13)12(20)14-17-6-8-22-14/h2-3,5-6,8,11,19,21H,4,7,9H2,1H3/t11-,15+/m0/s1
• InChIKey: JIVXIWAPYCXPDD-XHDPSFHLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-[3-(1,3-thiazole-2-carbonyl)pyridin-2-yl]piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-[3-(1,3-thiazole-2-carbonyl)pyridin-2-yl]piperidine-3,4-diol
• 别名: {2-[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]pyridin-3-yl}(1,3-thiazol-2-yl)methanone

理论计算性质

Provided by Chembridge

• LOG S: -1.8
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 0.32

JChem

• 摩尔折射率: 83.3639 cm^3
• 极化性: 31.641912 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.468167
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.73084664
• LogD (pH = 7.4): 0.860159
• Log P: 0.86210704