(3S,4S)-4-methyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-3,4-diol

• ChemBase编号: 830919
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c1(sc(nn1)c1ccccc1)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C14H17N3O2S/c1-14(19)7-8-17(9-11(14)18)13-16-15-12(20-13)10-5-3-2-4-6-10/h2-6,11,18-19H,7-9H2,1H3/t11-,14-/m0/s1
• InChIKey: PDQMYIYOUVWJJZ-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.467113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4736928
• LogD (pH = 7.4): 1.4736972
• Log P: 1.4736975
• 摩尔折射率: 89.8523 cm^3
• 极化性: 30.225737 Å^3
• 极化表面积: 69.48 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: 2
• Log P: 1.48
• LOG S: -2.59
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 2