3-chloro-6-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 704631
• 分子式: C14H19ClN2O3
• 平均质量: 298.76526
• 单一同位素质量: 298.10842016
• SMILES: n1c(C(=O)O)c(ccc1N1CC([C@](CC1)(O)C)(C)C)Cl
• Canonical SMILES: OC(=O)c1nc(ccc1Cl)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H19ClN2O3/c1-13(2)8-17(7-6-14(13,3)20)10-5-4-9(15)11(16-10)12(18)19/h4-5,20H,6-8H2,1-3H3,(H,18,19)/t14-/m0/s1
• InChIKey: TWTYZZGIECRRLX-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 3-chloro-6-[(4S*)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2070831
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0085932
• LogD (pH = 7.4): -0.464219
• Log P: 1.4152726
• 摩尔折射率: 77.454 cm^3
• 极化性: 29.491814 Å^3
• 极化表面积: 73.66 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: 1.91
• LOG S: -3.01
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2