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

• ChemBase编号: 664116
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(c2nc(C(=O)O)ccc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: OC(=O)c1cccc(n1)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H20N2O3/c1-13(2)9-16(8-7-14(13,3)19)11-6-4-5-10(15-11)12(17)18/h4-6,19H,7-9H2,1-3H3,(H,17,18)/t14-/m0/s1
• InChIKey: HFCLVTYXWDJTJC-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7273264
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.027910382
• LogD (pH = 7.4): -0.5220749
• Log P: 0.043542657
• 摩尔折射率: 72.6492 cm^3
• 极化性: 27.550274 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: 1.38
• LOG S: -2.31
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2