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

• ChemBase编号: 328785
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(CC([C@](CC1)(O)C)(C)C)c1cc(C(=O)O)ncc1
• Canonical SMILES: OC(=O)c1nccc(c1)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H20N2O3/c1-13(2)9-16(7-5-14(13,3)19)10-4-6-15-11(8-10)12(17)18/h4,6,8,19H,5,7,9H2,1-3H3,(H,17,18)/t14-/m0/s1
• InChIKey: MOYFVMVHLHFLLT-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.1915002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2025842
• LogD (pH = 7.4): -0.2188576
• Log P: -0.20313828
• 摩尔折射率: 72.3357 cm^3
• 极化性: 27.546047 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: 1.31
• LOG S: -2.25
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2