2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 652073
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: N1(c2c(C#N)cccn2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1ncccc1C#N
• InChI: InChI=1S/C13H17N3O2/c1-2-13(18)5-7-16(9-11(13)17)12-10(8-14)4-3-6-15-12/h3-4,6,11,17-18H,2,5,7,9H2,1H3/t11-,13-/m1/s1
• InChIKey: XBRGDGRJAMTFEI-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]pyridine-3-carbonitrile
• 别名: 2-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.383287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74416107
• LogD (pH = 7.4): 0.7450235
• Log P: 0.74503493
• 摩尔折射率: 68.3484 cm^3
• 极化性: 25.821642 Å^3
• 极化表面积: 80.38 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: 0.7
• LOG S: -1.87
• 极化表面积: 80.38 Å^2
• 可自由旋转的化学键: 2