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

• ChemBase编号: 671072
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: N1(c2nc(C(=O)O)ccc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C13H18N2O3/c1-9-8-15(7-6-13(9,2)18)11-5-3-4-10(14-11)12(16)17/h3-5,9,18H,6-8H2,1-2H3,(H,16,17)/t9-,13+/m1/s1
• InChIKey: ZUEXEZDNRIBULK-RNCFNFMXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.727376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4651987
• LogD (pH = 7.4): -1.0133159
• Log P: -0.44965994
• 摩尔折射率: 68.3063 cm^3
• 极化性: 25.716824 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: 0.84
• LOG S: -1.74
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2