(3R,4R)-4-ethyl-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3,4-diol

• ChemBase编号: 778767
• 分子式: C14H24N2O2S
• 平均质量: 284.41756
• 单一同位素质量: 284.15584902
• SMILES: c1(sc(nc1CC)C)CN1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CCc1nc(sc1CN1CC[C@]([C@@H](C1)O)(O)CC)C
• InChI: InChI=1S/C14H24N2O2S/c1-4-11-12(19-10(3)15-11)8-16-7-6-14(18,5-2)13(17)9-16/h13,17-18H,4-9H2,1-3H3/t13-,14-/m1/s1
• InChIKey: XJFVAUXNTAHCQO-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.393235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.553235
• LogD (pH = 7.4): 0.2209272
• Log P: 1.0917095
• 摩尔折射率: 77.2359 cm^3
• 极化性: 30.246628 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -1.39
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4