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

• ChemBase编号: 523684
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(nc(sc1)c1cnccc1)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1csc(n1)c1cccnc1
• InChI: InChI=1S/C16H19N3O3S/c1-2-16(22)5-7-19(9-13(16)20)15(21)12-10-23-14(18-12)11-4-3-6-17-8-11/h3-4,6,8,10,13,20,22H,2,5,7,9H2,1H3/t13-,16-/m1/s1
• InChIKey: DCPCDYVSYDVYSW-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5420964
• LogD (pH = 7.4): 0.55369234
• Log P: 0.55384314
• 摩尔折射率: 96.6945 cm^3
• 极化性: 33.780773 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.2
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3