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

• ChemBase编号: 362784
• 分子式: C12H20N2O2S
• 平均质量: 256.3644
• 单一同位素质量: 256.12454889
• SMILES: n1c(csc1C)CN1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)Cc1csc(n1)C
• InChI: InChI=1S/C12H20N2O2S/c1-3-12(16)4-5-14(7-11(12)15)6-10-8-17-9(2)13-10/h8,11,15-16H,3-7H2,1-2H3/t11-,12-/m1/s1
• InChIKey: DDZJFZNKJQMRSR-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.393179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0995994
• LogD (pH = 7.4): 0.11365959
• Log P: 0.20883596
• 摩尔折射率: 67.7112 cm^3
• 极化性: 26.657093 Å^3
• 极化表面积: 56.59 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: 0.33
• LOG S: -0.34
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3